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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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/H46-9f517892/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H46-9f517892/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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -359.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933797 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.456 local terms energy: -105.257161 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -377.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850555 (E_RNA) where: Base-Base interactions energy: -276.569 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.294 local terms energy: -114.986862 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -399.784410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.797873 (E_RNA) where: Base-Base interactions energy: -308.233 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.363 local terms energy: -98.201319 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 8.013 (S_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: 6 Temperature: 1.250000 Total energy: -403.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.669459 (E_RNA) where: Base-Base interactions energy: -287.500 where: short stacking energy: -115.048 Base-Backbone interact. energy: -1.890 local terms energy: -125.279080 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -39.081 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -394.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.483928 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -113.895 Base-Backbone interact. energy: 1.702 local terms energy: -104.535409 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -407.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195510 (E_RNA) where: Base-Base interactions energy: -310.085 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.587 local terms energy: -109.522991 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 13.112 (S_DIST_RNA) chem. 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -386.982197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.501245 (E_RNA) where: Base-Base interactions energy: -288.582 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.150 local terms energy: -109.768857 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -473.937154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340819 (E_RNA) where: Base-Base interactions energy: -350.546 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.492 local terms energy: -132.302975 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 9.404 (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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -419.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786211 (E_RNA) where: Base-Base interactions energy: -311.291 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.487 local terms energy: -118.008335 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 10.157 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -432.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400104 (E_RNA) where: Base-Base interactions energy: -327.568 where: short stacking energy: -122.525 Base-Backbone interact. energy: -1.182 local terms energy: -113.670458 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -468.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450424 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.627 local terms energy: -129.059017 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -454.868933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.911413 (E_RNA) where: Base-Base interactions energy: -334.349 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.657 local terms energy: -129.905447 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -431.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142728 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -126.801 Base-Backbone interact. energy: 0.834 local terms energy: -111.564305 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 16.223 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -432.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.387323 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -123.609 Base-Backbone interact. energy: 2.831 local terms energy: -115.362150 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -480.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574279 (E_RNA) where: Base-Base interactions energy: -351.020 where: short stacking energy: -140.679 Base-Backbone interact. energy: 4.052 local terms energy: -140.606199 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 7.551 (S_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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -466.694915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380924 (E_RNA) where: Base-Base interactions energy: -346.637 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.265 local terms energy: -130.479065 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 10.686 (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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -452.885813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763176 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -123.323 Base-Backbone interact. energy: -0.692 local terms energy: -128.258807 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -436.485974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.485974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.791089 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -126.211 Base-Backbone interact. energy: 2.651 local terms energy: -117.743693 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -477.935571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275997 (E_RNA) where: Base-Base interactions energy: -350.875 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.009 local terms energy: -133.392448 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -457.991804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.676302 (E_RNA) where: Base-Base interactions energy: -342.743 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.074 local terms energy: -122.859954 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -480.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390115 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.062 local terms energy: -131.746630 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -475.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.111589 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.779 local terms energy: -125.367926 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -519.235474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316865 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.335 local terms energy: -136.267285 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 5.081 (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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -472.835265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311369 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -132.729 Base-Backbone interact. energy: -0.115 local terms energy: -133.146498 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 7.476 (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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -475.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.446128 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -143.292 Base-Backbone interact. energy: 0.366 local terms energy: -137.289233 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -480.166962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.166962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836959 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.437 local terms energy: -117.378380 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -480.688354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839811 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -141.787 Base-Backbone interact. energy: 2.969 local terms energy: -117.194981 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421160 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.594 local terms energy: -138.718683 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -534.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134259 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.186 local terms energy: -134.542364 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.247 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: 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: -480.910640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954162 (E_RNA) where: Base-Base interactions energy: -355.880 where: short stacking energy: -139.468 Base-Backbone interact. energy: 0.889 local terms energy: -133.962892 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -469.411457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.411457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.900327 (E_RNA) where: Base-Base interactions energy: -349.038 where: short stacking energy: -133.797 Base-Backbone interact. energy: 1.042 local terms energy: -130.904868 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375195 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.089 local terms energy: -137.601065 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 4.075 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -427.109660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.109660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.377929 (E_RNA) where: Base-Base interactions energy: -329.635 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.168 local terms energy: -106.574865 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746239 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.028 local terms energy: -136.368973 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601524 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.096 local terms energy: -141.840592 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -494.665003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.019509 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -143.388 Base-Backbone interact. energy: 0.257 local terms energy: -138.061062 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -40.096 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -476.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575458 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.325 local terms energy: -126.205995 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -503.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.922442 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.071 local terms energy: -125.647122 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.652 (S_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: 13 Temperature: 1.200000 Total energy: -452.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.826249 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.193 local terms energy: -119.269203 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -424.763440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.763440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.278777 (E_RNA) where: Base-Base interactions energy: -308.033 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.331 local terms energy: -125.915101 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089504 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.337 local terms energy: -151.489239 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -562.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822702 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.012 local terms energy: -154.008837 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.277 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -522.556341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.556341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392950 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -146.822 Base-Backbone interact. energy: 0.033 local terms energy: -142.085929 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -478.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340057 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.548 local terms energy: -122.044133 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -508.875364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.130486 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.005 local terms energy: -127.411909 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 3.255 (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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -469.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831489 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.678 local terms energy: -128.996797 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.801 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: 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: -477.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.059851 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -129.523 Base-Backbone interact. energy: -1.151 local terms energy: -130.955063 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -460.956105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331347 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.581 local terms energy: -117.962069 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 9.375 (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: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.271892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455257 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.261 local terms energy: -152.217794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -567.335168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.335168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637307 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.078 local terms energy: -145.741648 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -515.731698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958064 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -146.943 Base-Backbone interact. energy: 0.509 local terms energy: -138.225131 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.020204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459239 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.418 local terms energy: -132.639914 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027808 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.395 local terms energy: -122.269195 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -477.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698549 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.723 local terms energy: -133.780690 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -504.758250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.758250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422750 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.093 local terms energy: -137.956155 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 4.664 (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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -505.706590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.435414 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.006 local terms energy: -120.002016 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -442.680558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.272968 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.231 local terms energy: -115.955560 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (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: -573.557246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222160 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.020 local terms energy: -158.168394 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551054 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.068 local terms energy: -141.849061 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -504.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.262513 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.001 local terms energy: -142.267385 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -508.360086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878802 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.147 local terms energy: -138.105812 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.662 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.571446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930108 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -143.467 Base-Backbone interact. energy: 0.107 local terms energy: -130.074876 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347998 (E_RNA) where: Base-Base interactions energy: -344.817 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.339 local terms energy: -135.824266 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -539.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167373 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.006 local terms energy: -125.920120 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -497.451709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.451709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.132363 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.011 local terms energy: -136.032152 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -445.171580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.171580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.788949 (E_RNA) where: Base-Base interactions energy: -332.814 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.107 local terms energy: -122.867605 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 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: -585.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461427 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.099 local terms energy: -162.459747 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -44.613 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716022 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.431 local terms energy: -139.480841 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.311422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586145 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.018 local terms energy: -137.744576 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 3.275 (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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -500.400637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.400637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950191 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -136.083 Base-Backbone interact. energy: 1.275 local terms energy: -137.882465 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.550 (S_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: -488.719737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046817 (E_RNA) where: Base-Base interactions energy: -354.964 where: short stacking energy: -135.659 Base-Backbone interact. energy: 3.653 local terms energy: -143.735728 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -556.822411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907627 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.002 local terms energy: -144.354509 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.880 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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -463.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241349 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.606 local terms energy: -130.166095 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -473.598583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052910 (E_RNA) where: Base-Base interactions energy: -350.137 where: short stacking energy: -128.952 Base-Backbone interact. energy: 0.109 local terms energy: -127.025133 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 3.454 (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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -462.577492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.577492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786047 (E_RNA) where: Base-Base interactions energy: -353.406 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.832 local terms energy: -116.547381 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 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: -592.602216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928415 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.019 local terms energy: -162.271975 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.522 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031217 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.468 local terms energy: -148.554675 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -516.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568542 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.476 local terms energy: -139.042295 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -517.819641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416732 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.010 local terms energy: -140.840502 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -571.684240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741323 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.006 local terms energy: -151.699575 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -501.111247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080075 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.570 local terms energy: -133.900734 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 4.969 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -493.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231031 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.077 local terms energy: -128.697526 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 2.604 (S_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: -446.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.611291 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -134.859 Base-Backbone interact. energy: 0.773 local terms energy: -123.309050 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -458.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294439 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.841 local terms energy: -131.042250 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 14.118 (S_DIST_RNA) chem. 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: -591.522708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752665 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.098 local terms energy: -154.690497 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -45.300 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -548.683234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883084 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.635 local terms energy: -154.650138 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -515.485549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320088 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.285 local terms energy: -144.505592 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 3.835 (S_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: 19 Temperature: 1.050000 Total energy: -597.828460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075448 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.007 local terms energy: -160.382473 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -505.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849038 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.061 local terms energy: -139.365751 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.216 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -492.789122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854171 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.010 local terms energy: -140.763016 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -484.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223813 (E_RNA) where: Base-Base interactions energy: -362.102 where: short stacking energy: -133.411 Base-Backbone interact. energy: -1.057 local terms energy: -128.064926 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -457.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.140141 (E_RNA) where: Base-Base interactions energy: -344.056 where: short stacking energy: -129.724 Base-Backbone interact. energy: 1.538 local terms energy: -124.629853 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 9.701 (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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -430.513996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.288472 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -120.133 Base-Backbone interact. energy: 0.924 local terms energy: -130.072013 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -593.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367111 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.154 local terms energy: -154.770361 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -545.764897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634415 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.519 local terms energy: -154.609984 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -593.195480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242760 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.014 local terms energy: -155.569257 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.064 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -503.717786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784420 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.887 local terms energy: -142.517861 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.241942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683682 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.677 local terms energy: -130.265079 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -501.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345180 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.136 local terms energy: -132.181566 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -480.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.870589 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.906 local terms energy: -133.350102 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 6.593 (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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -454.665412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.665412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680394 (E_RNA) where: Base-Base interactions energy: -331.093 where: short stacking energy: -126.518 Base-Backbone interact. energy: -1.156 local terms energy: -131.495334 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -434.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906565 (E_RNA) where: Base-Base interactions energy: -334.409 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.501 local terms energy: -112.757427 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -587.434574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545524 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.081 local terms energy: -149.356949 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -44.377 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -606.847380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996493 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.002 local terms energy: -160.015185 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.346 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -535.094982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019735 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.756 local terms energy: -135.602723 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -515.213441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064715 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.103 local terms energy: -135.155931 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -498.018646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.018646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.276808 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.345 local terms energy: -141.844241 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 1.258 (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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -497.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376777 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.031 local terms energy: -139.687169 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -491.072903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.072903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.515912 (E_RNA) where: Base-Base interactions energy: -359.684 where: short stacking energy: -140.565 Base-Backbone interact. energy: -1.200 local terms energy: -132.632056 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -450.317049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.317049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.259612 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.371 local terms energy: -130.600522 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -408.245039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.245039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.521885 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.535 local terms energy: -111.062848 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -618.445871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.467391 (E_RNA) where: Base-Base interactions energy: -450.717 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.042 local terms energy: -167.707649 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -585.380174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604912 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.200 local terms energy: -158.253685 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.641 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: 22 Temperature: 1.000000 Total energy: -554.402617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206222 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -154.339 Base-Backbone interact. energy: 1.361 local terms energy: -150.819667 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -507.601234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389625 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -137.937 Base-Backbone interact. energy: -1.107 local terms energy: -141.084208 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.788 (S_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: 22 Temperature: 1.100000 Total energy: -496.879842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875275 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.635 local terms energy: -146.220091 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 5.995 (S_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: 22 Temperature: 1.150000 Total energy: -507.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.731046 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -142.658 Base-Backbone interact. energy: 5.794 local terms energy: -139.743425 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 2.190 (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: 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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -475.515732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.515732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.729784 (E_RNA) where: Base-Base interactions energy: -354.726 where: short stacking energy: -136.311 Base-Backbone interact. energy: 0.150 local terms energy: -126.153685 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 5.214 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -406.729069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.729069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.817049 (E_RNA) where: Base-Base interactions energy: -283.136 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.762 local terms energy: -135.992159 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -432.959774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.959774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765694 (E_RNA) where: Base-Base interactions energy: -323.413 where: short stacking energy: -121.490 Base-Backbone interact. energy: -1.188 local terms energy: -119.555892 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -605.658511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688886 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.001 local terms energy: -165.841286 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -52.195 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -527.678498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013733 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.909 local terms energy: -137.651555 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -586.502555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743611 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.279 local terms energy: -158.091252 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.989 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -503.756692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724428 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.159 local terms energy: -143.338081 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 6.968 (S_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: 23 Temperature: 1.100000 Total energy: -515.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540098 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.122 local terms energy: -133.664355 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 4.029 (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: 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -505.622843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569887 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -146.352 Base-Backbone interact. energy: 0.684 local terms energy: -132.422954 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -474.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.397728 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -134.879 Base-Backbone interact. energy: 2.289 local terms energy: -132.132640 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -401.864957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.864957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.696922 (E_RNA) where: Base-Base interactions energy: -290.350 where: short stacking energy: -116.142 Base-Backbone interact. energy: 0.956 local terms energy: -128.302457 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 15.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -425.134588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.134588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071557 (E_RNA) where: Base-Base interactions energy: -324.816 where: short stacking energy: -115.912 Base-Backbone interact. energy: 1.942 local terms energy: -109.197949 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.247711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423905 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.401 local terms energy: -170.689555 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -534.708350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814784 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -151.617 Base-Backbone interact. energy: 0.435 local terms energy: -151.365237 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -41.387 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -577.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597313 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -160.299 Base-Backbone interact. energy: -1.081 local terms energy: -153.233857 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.389 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: 24 Temperature: 1.050000 Total energy: -500.743413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518979 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.090 local terms energy: -138.896311 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -520.897286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803897 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -146.434 Base-Backbone interact. energy: 0.318 local terms energy: -131.453281 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -508.203739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528867 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.036 local terms energy: -132.964317 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -512.371657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.648081 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -139.060 Base-Backbone interact. energy: 2.064 local terms energy: -129.910397 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -38.808 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -486.993426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908772 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -132.952 Base-Backbone interact. energy: -1.268 local terms energy: -137.104080 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 4.915 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -460.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.757563 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -133.362 Base-Backbone interact. energy: -1.432 local terms energy: -130.084764 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 10.175 (S_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: 24 Temperature: 1.350000 Total energy: -393.520588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.520588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.535585 (E_RNA) where: Base-Base interactions energy: -289.274 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.327 local terms energy: -115.934753 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -611.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564612 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.001 local terms energy: -176.791873 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -600.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163765 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.153 local terms energy: -160.482612 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.957 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.461079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.461079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428670 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.691 local terms energy: -140.360525 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.968 (S_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: 25 Temperature: 1.050000 Total energy: -506.583673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.583673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836411 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.551 local terms energy: -146.516482 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -35.963 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -524.425123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770723 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.939 local terms energy: -141.856669 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.346 (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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -506.165258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.165258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.440207 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.887 local terms energy: -135.761269 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 1.275 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -497.440973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.814588 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.174 local terms energy: -136.012530 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -491.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663212 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.839 local terms energy: -115.469311 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -441.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.834799 (E_RNA) where: Base-Base interactions energy: -324.068 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.840 local terms energy: -125.927581 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -342.151188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.151188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428700 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.511 local terms energy: -123.393065 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 28.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.592673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953046 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.009 local terms energy: -159.532886 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.812231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980393 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.010 local terms energy: -153.760257 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.357 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -538.626697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.631013 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -153.663 Base-Backbone interact. energy: 3.032 local terms energy: -137.627023 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -507.940705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.940705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169945 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.180 local terms energy: -140.418926 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -524.790966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180121 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -140.342 Base-Backbone interact. energy: 1.411 local terms energy: -139.567654 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.355 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.260630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226244 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.190 local terms energy: -145.046879 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -42.366 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -503.508590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.508590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297807 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -130.529 Base-Backbone interact. energy: -2.265 local terms energy: -139.959562 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 6.789 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -489.084711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.084711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.011005 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -133.153 Base-Backbone interact. energy: 0.756 local terms energy: -119.481615 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -464.472244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.472244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180698 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -133.812 Base-Backbone interact. energy: -1.815 local terms energy: -126.511482 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -39.006 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -400.799831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.283801 (E_RNA) where: Base-Base interactions energy: -298.664 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.942 local terms energy: -117.677660 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 16.484 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -611.121021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452430 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.002 local terms energy: -173.810145 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -590.218530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881747 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.049 local terms energy: -159.571848 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -50.273 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -536.319978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.319978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596119 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -145.701 Base-Backbone interact. energy: 0.254 local terms energy: -153.609842 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.231 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.066476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262907 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -148.322 Base-Backbone interact. energy: 3.209 local terms energy: -142.923153 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.196 (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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -502.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923634 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -140.623 Base-Backbone interact. energy: 0.931 local terms energy: -129.043861 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.723 (S_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: 27 Temperature: 1.150000 Total energy: -509.523579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.523579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051610 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.683 local terms energy: -134.479658 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -506.206529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342594 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.649 local terms energy: -143.884371 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -472.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565681 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.265 local terms energy: -132.984913 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -37.305 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -498.146713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.146713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765522 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.142 local terms energy: -130.748688 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.619 (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: 27 Temperature: 1.350000 Total energy: -393.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.608403 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -114.830 Base-Backbone interact. energy: -1.153 local terms energy: -110.586789 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 16.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -602.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732690 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.003 local terms energy: -159.495406 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -595.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208397 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -159.000800 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.316 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -532.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540794 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -145.378 Base-Backbone interact. energy: 1.041 local terms energy: -151.205999 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.250956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647911 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -147.135 Base-Backbone interact. energy: -1.488 local terms energy: -142.650357 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -525.664213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.347395 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.140 local terms energy: -141.166883 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -488.702856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.955773 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.007 local terms energy: -135.872440 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 3.253 (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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -488.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496739 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -139.149 Base-Backbone interact. energy: -1.130 local terms energy: -132.684525 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -501.322770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260309 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.257 local terms energy: -133.147333 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -486.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895847 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -137.485 Base-Backbone interact. energy: 1.370 local terms energy: -123.295988 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -420.606640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.606640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582236 (E_RNA) where: Base-Base interactions energy: -323.247 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.860 local terms energy: -112.744249 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 15.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -601.835383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.835383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038864 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.169 local terms energy: -161.909592 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -597.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330253 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.070514 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.813 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -538.645132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359519 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -149.731 Base-Backbone interact. energy: -1.231 local terms energy: -147.289679 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.705159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579621 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -145.095 Base-Backbone interact. energy: -1.069 local terms energy: -136.589605 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -561.173311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342359 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.968 local terms energy: -153.378717 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -501.896143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088465 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.654 local terms energy: -128.860417 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -479.307114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295522 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.191 local terms energy: -132.357006 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -495.324914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.324914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.673587 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.039 local terms energy: -132.461038 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.131 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -479.726715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.426339 (E_RNA) where: Base-Base interactions energy: -345.424 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.250 local terms energy: -139.751727 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -425.904046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.904046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.941090 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.801 local terms energy: -119.905517 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.958225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132796 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.577 local terms energy: -162.157928 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -601.983990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.983990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180429 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.043 local terms energy: -161.978596 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.212 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612511 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.389 local terms energy: -149.678863 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -526.411547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.091857 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -142.155 Base-Backbone interact. energy: 1.989 local terms energy: -136.168311 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -571.023134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174808 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -159.632 Base-Backbone interact. energy: -1.087 local terms energy: -136.959225 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -510.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686020 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -139.754 Base-Backbone interact. energy: -1.641 local terms energy: -137.763033 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -487.987008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.306413 (E_RNA) where: Base-Base interactions energy: -354.174 where: short stacking energy: -134.395 Base-Backbone interact. energy: 0.535 local terms energy: -138.667277 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 4.319 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -493.338215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.338215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.476307 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.564 local terms energy: -124.193926 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -485.816828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500054 (E_RNA) where: Base-Base interactions energy: -365.518 where: short stacking energy: -145.387 Base-Backbone interact. energy: -0.812 local terms energy: -127.538587 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -426.583957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.583957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.466420 (E_RNA) where: Base-Base interactions energy: -319.141 where: short stacking energy: -118.913 Base-Backbone interact. energy: 0.134 local terms energy: -125.459659 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 17.882 (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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -608.898621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042355 (E_RNA) where: Base-Base interactions energy: -447.313 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.000 local terms energy: -161.729082 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -602.082273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274811 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.021 local terms energy: -162.157468 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -556.555368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827405 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.796 local terms energy: -151.030776 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -40.760 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -566.054557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359921 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.356 local terms energy: -145.049274 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -523.957325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948563 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.242 local terms energy: -137.596268 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -477.052572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887537 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.315 local terms energy: -131.200711 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -500.150100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174705 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.498 local terms energy: -131.178865 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.702 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -494.753289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.753289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464037 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.606 local terms energy: -131.671103 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -475.530812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.530812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.218532 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.946 local terms energy: -126.066244 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -428.900732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974616 (E_RNA) where: Base-Base interactions energy: -321.623 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.197 local terms energy: -124.155147 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 17.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -610.522061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570488 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.000 local terms energy: -172.590999 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -600.141828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805977 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.006 local terms energy: -161.257657 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.569 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -573.768271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106330 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -163.525 Base-Backbone interact. energy: -1.291 local terms energy: -145.113682 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -541.067557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232572 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.943 local terms energy: -140.122109 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -524.635283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.074511 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -147.276 Base-Backbone interact. energy: 1.453 local terms energy: -136.794964 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -490.680688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154052 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.253 local terms energy: -144.620501 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -530.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673107 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -146.689 Base-Backbone interact. energy: -1.016 local terms energy: -124.575344 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.325 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -485.828552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.828552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.457335 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.421 local terms energy: -133.442133 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -481.036437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438911 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -138.629 Base-Backbone interact. energy: 0.149 local terms energy: -114.562204 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.402 (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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -446.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.744879 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -119.214 Base-Backbone interact. energy: -0.705 local terms energy: -130.573003 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.096275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267050 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.873264 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -51.266 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -594.041439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474198 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.214 local terms energy: -160.766828 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -568.299797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633301 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.379 local terms energy: -145.369460 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -46.178 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -553.106476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976871 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -156.850 Base-Backbone interact. energy: 1.346 local terms energy: -149.069954 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -516.593017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330357 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.734 local terms energy: -145.356206 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -534.746819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.746819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.077684 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.676 local terms energy: -143.029913 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -467.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.635795 (E_RNA) where: Base-Base interactions energy: -349.622 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.048 local terms energy: -121.954580 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -481.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053414 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -137.660 Base-Backbone interact. energy: -1.446 local terms energy: -134.042927 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -478.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.113394 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -142.826 Base-Backbone interact. energy: 0.005 local terms energy: -121.319654 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 3.037 (S_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: -403.578122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.578122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.150815 (E_RNA) where: Base-Base interactions energy: -311.766 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.330 local terms energy: -109.054911 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 17.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -609.701212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.701212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942151 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.001 local terms energy: -164.686887 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.765 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -586.916038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067827 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.001 local terms energy: -148.689102 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.221971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563713 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.158 local terms energy: -142.690085 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -39.782 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -561.090814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.576762 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.597 local terms energy: -148.580871 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -45.990 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -521.159695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456224 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -145.714 Base-Backbone interact. energy: -1.615 local terms energy: -142.210095 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -530.122200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943699 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.479 local terms energy: -142.712732 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -481.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235063 (E_RNA) where: Base-Base interactions energy: -360.768 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.132 local terms energy: -126.334867 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 7.058 (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: 34 Temperature: 1.250000 Total energy: -467.782927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.782927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389183 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -129.354 Base-Backbone interact. energy: 0.086 local terms energy: -126.768467 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -487.557017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.557017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316265 (E_RNA) where: Base-Base interactions energy: -345.865 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.130 local terms energy: -148.357815 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -446.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.155214 (E_RNA) where: Base-Base interactions energy: -333.301 where: short stacking energy: -125.191 Base-Backbone interact. energy: -1.611 local terms energy: -122.243228 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 11.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -610.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.805988 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.042 local terms energy: -167.111924 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -595.418037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864070 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.286 local terms energy: -154.079084 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -555.954760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235585 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -151.385 Base-Backbone interact. energy: 4.039 local terms energy: -151.808062 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -37.911 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -529.810820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.575286 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -148.333 Base-Backbone interact. energy: -1.632 local terms energy: -138.610086 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -561.565662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958211 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -154.689 Base-Backbone interact. energy: 0.129 local terms energy: -150.958872 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.589 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -526.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.785172 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.399 local terms energy: -135.904481 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -487.330909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764020 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -138.644 Base-Backbone interact. energy: -1.307 local terms energy: -138.538621 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -475.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672279 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.119 local terms energy: -128.366569 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -486.743179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.612088 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -126.934 Base-Backbone interact. energy: 0.514 local terms energy: -134.437404 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -428.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.916840 (E_RNA) where: Base-Base interactions energy: -325.806 where: short stacking energy: -120.112 Base-Backbone interact. energy: 2.556 local terms energy: -113.666962 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -606.849839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976455 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.002 local terms energy: -162.192835 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -596.066314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279014 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.039 local terms energy: -157.961148 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -545.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115872 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.631 local terms energy: -145.417006 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -38.992 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -527.104647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437806 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.799 local terms energy: -147.412429 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 4.333 (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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -565.365371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968077 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.294 local terms energy: -150.625398 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -43.998 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -530.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719504 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.407 local terms energy: -141.062471 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -498.370766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.370766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838194 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -149.234 Base-Backbone interact. energy: 0.652 local terms energy: -130.260128 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -481.943434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969124 (E_RNA) where: Base-Base interactions energy: -354.729 where: short stacking energy: -143.202 Base-Backbone interact. energy: 1.602 local terms energy: -137.842577 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -453.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.421880 (E_RNA) where: Base-Base interactions energy: -337.401 where: short stacking energy: -120.264 Base-Backbone interact. energy: 1.848 local terms energy: -122.869716 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -438.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.505171 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -120.021 Base-Backbone interact. energy: -1.717 local terms energy: -121.902244 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 12.452 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -609.089542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386934 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.043 local terms energy: -162.411422 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -52.075 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -599.865398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028913 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.043 local terms energy: -155.525714 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -538.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838610 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -143.895 Base-Backbone interact. energy: 0.778 local terms energy: -149.953392 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -566.957086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337679 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.535 local terms energy: -149.522534 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -531.653114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.653114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955556 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -139.534 Base-Backbone interact. energy: 4.593 local terms energy: -143.651158 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -541.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410284 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.550 local terms energy: -137.963070 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 2.913 (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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -494.437505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.437505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.039073 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -137.638 Base-Backbone interact. energy: 1.915 local terms energy: -133.767299 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 2.602 (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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.247941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.247941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667461 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -144.816 Base-Backbone interact. energy: 7.061 local terms energy: -129.712008 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -457.328746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.749785 (E_RNA) where: Base-Base interactions energy: -334.534 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.198 local terms energy: -129.017221 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -457.339237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.381333 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.871 local terms energy: -133.313245 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 16.042 (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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -610.521358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869981 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -169.074 Base-Backbone interact. energy: 0.630 local terms energy: -167.918061 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.721 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -605.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633104 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.845142 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.157 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: 38 Temperature: 1.000000 Total energy: -566.970450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098842 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.270 local terms energy: -150.245696 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -540.075816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616057 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.568 local terms energy: -144.256168 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.813 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -533.492234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921364 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.497 local terms energy: -138.424777 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -537.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.047419 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.391 local terms energy: -145.821047 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -41.412 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -510.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252597 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.002 local terms energy: -126.475783 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -488.541940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.111422 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.314 local terms energy: -133.127404 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 5.569 (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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -452.942870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.942870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.449493 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.340 local terms energy: -130.113441 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 11.507 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -454.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899307 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -126.904 Base-Backbone interact. energy: 2.121 local terms energy: -129.909848 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -610.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.817405 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.000 local terms energy: -167.669538 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -606.587269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725517 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.659483 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -575.115755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623185 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -160.987 Base-Backbone interact. energy: -1.084 local terms energy: -149.602803 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -530.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016440 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -145.690 Base-Backbone interact. energy: 0.728 local terms energy: -135.246218 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.417212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.210044 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -144.223 Base-Backbone interact. energy: 2.523 local terms energy: -143.572129 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -538.852483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161432 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.876 local terms energy: -134.169684 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.197328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.197328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703312 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.166 local terms energy: -129.581386 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -41.556 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -479.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866376 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -143.307 Base-Backbone interact. energy: -1.311 local terms energy: -130.867187 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -476.199044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.844212 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.190 local terms energy: -127.620168 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -446.124419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.124419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.936155 (E_RNA) where: Base-Base interactions energy: -328.091 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.479 local terms energy: -128.366451 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -605.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961313 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.001 local terms energy: -161.707500 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -600.708861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864911 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.001 local terms energy: -155.763330 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -585.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539807 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.824 local terms energy: -159.556983 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.803653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.018057 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.192 local terms energy: -137.333381 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.943 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -528.193174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.825657 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -144.547 Base-Backbone interact. energy: 3.449 local terms energy: -137.531064 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -532.995157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972579 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -149.227 Base-Backbone interact. energy: 2.739 local terms energy: -135.578742 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -501.501785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397880 (E_RNA) where: Base-Base interactions energy: -363.192 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.117 local terms energy: -144.088173 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -459.971073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856356 (E_RNA) where: Base-Base interactions energy: -343.087 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.722 local terms energy: -131.047483 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -482.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.138737 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -141.716 Base-Backbone interact. energy: 4.420 local terms energy: -117.600044 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -37.162 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -463.470800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587290 (E_RNA) where: Base-Base interactions energy: -344.632 where: short stacking energy: -126.929 Base-Backbone interact. energy: 0.285 local terms energy: -125.240796 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 6.116 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -604.806169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892140 (E_RNA) where: Base-Base interactions energy: -446.070 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.046 local terms energy: -158.775596 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.058 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -609.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.841219 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.044 local terms energy: -172.531669 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -49.502 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -583.998415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430327 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.806 local terms energy: -159.250054 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -528.875676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591242 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -139.331 Base-Backbone interact. energy: -1.563 local terms energy: -146.586298 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.716 (S_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: 41 Temperature: 1.100000 Total energy: -532.936229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.829715 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -141.415 Base-Backbone interact. energy: 2.412 local terms energy: -148.611413 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -537.687370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866993 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -139.827 Base-Backbone interact. energy: 0.945 local terms energy: -141.738964 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -41.104 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -506.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256505 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -147.654 Base-Backbone interact. energy: 0.983 local terms energy: -140.595925 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -40.672 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -499.694258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.694258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423122 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.799 local terms energy: -133.643773 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -431.140447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.656893 (E_RNA) where: Base-Base interactions energy: -312.872 where: short stacking energy: -118.978 Base-Backbone interact. energy: 0.495 local terms energy: -130.280218 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 11.516 (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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -454.269499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.269499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711968 (E_RNA) where: Base-Base interactions energy: -352.308 where: short stacking energy: -129.737 Base-Backbone interact. energy: 2.010 local terms energy: -111.414074 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -602.826055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127215 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.002 local terms energy: -155.029949 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.366520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625743 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.002 local terms energy: -168.044624 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -582.468254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047409 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.516 local terms energy: -159.121910 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -543.463805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942845 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.754 local terms energy: -146.697740 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -41.903 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -529.165653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659776 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -150.905 Base-Backbone interact. energy: 0.701 local terms energy: -140.308650 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 5.494 (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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498549 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.501 local terms energy: -148.550505 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -41.336 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -499.771608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120184 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.139 local terms energy: -136.118905 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -496.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.753338 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.088 local terms energy: -108.425562 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -466.590729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599664 (E_RNA) where: Base-Base interactions energy: -344.538 where: short stacking energy: -132.234 Base-Backbone interact. energy: -1.031 local terms energy: -131.030546 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 10.009 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -436.123840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.123840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775391 (E_RNA) where: Base-Base interactions energy: -331.657 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.594 local terms energy: -113.627083 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -602.300953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331775 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.383465 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.507 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -602.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028432 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.013 local terms energy: -162.346668 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -51.603 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: 43 Temperature: 1.000000 Total energy: -580.218264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570345 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.862 local terms energy: -157.689541 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -534.134887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613253 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.064 local terms energy: -144.202988 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -541.110780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699170 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -138.101 Base-Backbone interact. energy: -2.289 local terms energy: -159.625467 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -39.110 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.890158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233445 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.868 local terms energy: -147.933497 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -37.055 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -519.305435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.305435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670566 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -138.198 Base-Backbone interact. energy: 1.564 local terms energy: -138.031904 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -479.893570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662202 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -134.592 Base-Backbone interact. energy: -1.098 local terms energy: -129.307693 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -39.474 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -483.787658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508138 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.131 local terms energy: -136.303040 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -497.845376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838635 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -125.587 Base-Backbone interact. energy: 0.326 local terms energy: -135.099901 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.620997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.620997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.906424 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.006 local terms energy: -160.602175 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -592.585527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826597 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.074 local terms energy: -159.086132 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -582.082707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360756 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.255 local terms energy: -146.196616 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -44.920 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -554.422162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335227 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.063 local terms energy: -139.099474 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -542.139980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681073 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -143.805 Base-Backbone interact. energy: 1.385 local terms energy: -142.286847 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -504.459663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.459663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396470 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -143.471 Base-Backbone interact. energy: -1.081 local terms energy: -130.845786 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.286 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -516.350374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.350374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805600 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -139.679 Base-Backbone interact. energy: -1.738 local terms energy: -138.824610 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -474.040062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594406 (E_RNA) where: Base-Base interactions energy: -346.967 where: short stacking energy: -130.513 Base-Backbone interact. energy: -1.693 local terms energy: -130.934480 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 5.554 (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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -495.238881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182299 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -137.442 Base-Backbone interact. energy: 0.696 local terms energy: -122.875834 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -451.638982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.638982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709448 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.930 local terms energy: -126.317175 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -609.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.946107 (E_RNA) where: Base-Base interactions energy: -450.552 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.033 local terms energy: -159.360510 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -602.726661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816408 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.000 local terms energy: -157.825394 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -48.197 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -585.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671791 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.899 local terms energy: -160.579035 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -548.691785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177097 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.744 local terms energy: -146.449229 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -42.246 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -538.267968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.762638 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.028 local terms energy: -139.057056 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 3.495 (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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -519.676982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.676982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503491 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.251 local terms energy: -140.323697 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -503.279582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687019 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.771 local terms energy: -143.838760 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -512.297355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250724 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -141.187 Base-Backbone interact. energy: 2.566 local terms energy: -128.723396 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.261 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -473.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.233467 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.912 local terms energy: -132.400015 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 4.899 (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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -467.979548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.979548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.188293 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -130.865 Base-Backbone interact. energy: -1.220 local terms energy: -126.140487 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -605.678531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767173 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -160.809472 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.228 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063946 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.001 local terms energy: -157.765086 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -558.043620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311021 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.261 local terms energy: -150.329043 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -579.775300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315466 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.256 local terms energy: -161.063997 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -45.706 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -525.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245908 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -139.979 Base-Backbone interact. energy: 3.397 local terms energy: -135.573667 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -534.483955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043152 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.131 local terms energy: -137.399378 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796962 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -151.664 Base-Backbone interact. energy: 3.394 local terms energy: -127.666837 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -492.875467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693055 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.513 local terms energy: -126.772983 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -481.625114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.625114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804532 (E_RNA) where: Base-Base interactions energy: -345.400 where: short stacking energy: -133.630 Base-Backbone interact. energy: 0.211 local terms energy: -141.108659 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -467.804891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.804891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.008442 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.653 local terms energy: -132.425966 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.412703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673994 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.244 local terms energy: -167.183304 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -606.241326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567850 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.002 local terms energy: -163.462138 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.094 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -554.473138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758309 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -151.476 Base-Backbone interact. energy: 0.176 local terms energy: -148.101055 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -572.657772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771495 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.202 local terms energy: -145.390270 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.886 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.831580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.161793 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -154.274 Base-Backbone interact. energy: 1.167 local terms energy: -131.532104 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -548.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766699 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.010 local terms energy: -144.014926 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -525.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.141424 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.724 local terms energy: -127.537053 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -474.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.606290 (E_RNA) where: Base-Base interactions energy: -354.137 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.458 local terms energy: -123.361786 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -490.373661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.373661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.205440 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -139.149 Base-Backbone interact. energy: 0.070 local terms energy: -120.680496 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -469.518744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.711396 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.134 local terms energy: -125.660351 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 9.193 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.142170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408778 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.837650 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -50.155 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -608.465068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548716 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.166 local terms energy: -162.372179 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.708 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -580.133973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304777 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.637 local terms energy: -147.045228 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -555.230935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541713 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -152.353 Base-Backbone interact. energy: 0.164 local terms energy: -147.444816 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -558.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253599 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.028 local terms energy: -149.887928 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 2.476 (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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -528.206377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763939 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -148.779 Base-Backbone interact. energy: 1.623 local terms energy: -137.175333 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -40.936 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -502.071281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.812134 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.201 local terms energy: -131.414824 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 1.741 (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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -524.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.061422 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.624 local terms energy: -123.723638 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -473.831639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266953 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.788 local terms energy: -116.358934 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 4.435 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -478.259832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.761160 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -120.186 Base-Backbone interact. energy: 0.225 local terms energy: -119.555489 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.601 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -613.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.567089 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.002 local terms energy: -167.006433 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -608.479161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.601400 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -175.116053 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.811 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -586.423440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489301 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.272 local terms energy: -156.242492 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -46.637 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: 49 Temperature: 1.050000 Total energy: -551.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693308 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.013 local terms energy: -145.443477 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -519.648671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.648671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975577 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -147.553 Base-Backbone interact. energy: 0.326 local terms energy: -137.162399 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -513.656135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.656135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607305 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.160 local terms energy: -144.841383 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -531.690730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.690730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094976 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.313 local terms energy: -139.128667 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -536.800522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.570161 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -157.482 Base-Backbone interact. energy: -1.808 local terms energy: -136.776258 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -458.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559671 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.772 local terms energy: -134.054354 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -498.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343699 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -133.942 Base-Backbone interact. energy: -1.446 local terms energy: -127.651131 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.607568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743009 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.045 local terms energy: -161.213883 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.930756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041888 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.000 local terms energy: -163.202950 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -53.091 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: 50 Temperature: 1.000000 Total energy: -584.135505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221186 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.238 local terms energy: -153.427707 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -44.698 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -564.790602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.114655 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.205 local terms energy: -144.613056 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -536.826691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126175 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.179 local terms energy: -140.741830 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 3.299 (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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -500.993422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538965 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.854 local terms energy: -115.946679 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -38.188 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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -548.148486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476731 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.773 local terms energy: -139.340644 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -525.630897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.630897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092827 (E_RNA) where: Base-Base interactions energy: -381.518 where: short stacking energy: -134.373 Base-Backbone interact. energy: 3.155 local terms energy: -147.730046 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.896 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -506.231672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.231672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.606436 (E_RNA) where: Base-Base interactions energy: -373.892 where: short stacking energy: -141.892 Base-Backbone interact. energy: 2.282 local terms energy: -134.997212 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.635 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -448.917471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605372 (E_RNA) where: Base-Base interactions energy: -335.237 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.785 local terms energy: -119.583213 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -621.430596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.430596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.532317 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.001 local terms energy: -174.571996 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -585.376562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432322 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.690 local terms energy: -153.193620 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -42.606 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: 51 Temperature: 1.000000 Total energy: -597.221898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414535 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.005 local terms energy: -164.141240 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -535.582716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782571 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -145.569 Base-Backbone interact. energy: -2.673 local terms energy: -140.745865 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -551.527897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839006 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.239 local terms energy: -148.602383 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -552.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648780 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -156.639 Base-Backbone interact. energy: -1.193 local terms energy: -141.974919 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -499.756344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.756344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692535 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -136.405 Base-Backbone interact. energy: 0.514 local terms energy: -138.039349 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -529.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358321 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -146.496 Base-Backbone interact. energy: 0.231 local terms energy: -139.168619 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -481.584534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474228 (E_RNA) where: Base-Base interactions energy: -357.152 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.648 local terms energy: -128.673937 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -454.125251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.125251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983716 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.048 local terms energy: -119.308025 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. 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: -608.260382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490381 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.044 local terms energy: -173.221482 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -582.581265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778241 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.379 local terms energy: -161.266800 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.164 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: 52 Temperature: 1.000000 Total energy: -590.707695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242345 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -164.328 Base-Backbone interact. energy: 1.363 local terms energy: -162.560091 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993779 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -148.117 Base-Backbone interact. energy: 1.141 local terms energy: -151.283709 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.630352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823353 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.812 local terms energy: -137.457219 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -551.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632342 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.001 local terms energy: -153.571058 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -547.500543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.658116 (E_RNA) where: Base-Base interactions energy: -403.970 where: short stacking energy: -151.157 Base-Backbone interact. energy: 1.202 local terms energy: -145.890311 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -480.374468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.374468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.281972 (E_RNA) where: Base-Base interactions energy: -366.794 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.062 local terms energy: -114.425417 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -31.499 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -500.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.777566 (E_RNA) where: Base-Base interactions energy: -369.992 where: short stacking energy: -140.967 Base-Backbone interact. energy: 0.481 local terms energy: -131.266825 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.941 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -429.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933654 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -116.974 Base-Backbone interact. energy: -1.745 local terms energy: -118.592460 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 7.904 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.206556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.505803 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.485141 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258560 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.003 local terms energy: -165.839075 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -578.134318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329264 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.484 local terms energy: -148.410024 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -566.846828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679568 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.207 local terms energy: -143.169901 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -44.944 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -531.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368619 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.949 local terms energy: -146.554169 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -545.168956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.168956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693494 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.123 local terms energy: -142.099767 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -522.383809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.383809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418301 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -143.036 Base-Backbone interact. energy: 2.098 local terms energy: -132.681211 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -522.930813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261510 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.576 local terms energy: -135.022142 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -478.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.816009 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.311 local terms energy: -122.387165 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -432.065502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.761433 (E_RNA) where: Base-Base interactions energy: -314.656 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.388 local terms energy: -129.717529 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -613.653041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.653041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.792223 (E_RNA) where: Base-Base interactions energy: -457.582 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.289 local terms energy: -155.920795 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.575 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -608.502696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632238 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.230326 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.942 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: 54 Temperature: 1.000000 Total energy: -574.778031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944517 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -164.642 Base-Backbone interact. energy: 0.049 local terms energy: -141.283821 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -571.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114975 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.203 local terms energy: -153.921485 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -546.109411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908047 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -149.128 Base-Backbone interact. energy: 1.626 local terms energy: -153.891106 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -545.180836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651335 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.009 local terms energy: -135.740400 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -43.063 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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -533.363971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711347 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -149.855 Base-Backbone interact. energy: 0.078 local terms energy: -131.364315 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -38.809 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -504.891380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608129 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.452 local terms energy: -134.150016 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.939 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -495.073758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286552 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.985 local terms energy: -137.179467 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -448.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851249 (E_RNA) where: Base-Base interactions energy: -338.819 where: short stacking energy: -123.843 Base-Backbone interact. energy: 3.223 local terms energy: -122.255486 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 9.107 (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: 55 Temperature: 0.900000 Total energy: -608.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559568 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.002 local terms energy: -169.484596 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.044 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -603.191728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364445 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.042 local terms energy: -172.884331 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -572.201013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355065 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.488 local terms energy: -150.779051 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.030 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -570.250220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977747 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.723 local terms energy: -149.366594 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -44.546 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -546.030431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288410 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -143.753 Base-Backbone interact. energy: 0.944 local terms energy: -139.886894 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.963 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -538.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834224 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -152.193 Base-Backbone interact. energy: 8.756 local terms energy: -140.972162 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -545.413326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624507 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.423 local terms energy: -144.032933 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.994 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -503.230246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.230246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251886 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.663 local terms energy: -124.971614 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. 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: -501.237294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638669 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -144.011 Base-Backbone interact. energy: 1.042 local terms energy: -126.063260 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -479.827788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.827788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014460 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.997 local terms energy: -123.031689 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -608.822648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.822648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221734 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.005 local terms energy: -160.604591 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -602.261591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306551 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.943154 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353374 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.759 local terms energy: -155.061662 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.229 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -563.875537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204000 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -156.697 Base-Backbone interact. energy: 0.018 local terms energy: -145.528011 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -536.985209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980558 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -149.798 Base-Backbone interact. energy: 0.115 local terms energy: -138.668236 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -549.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240358 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.635 local terms energy: -144.689018 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -559.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490411 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.347 local terms energy: -147.851208 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -44.027 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -491.052172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794590 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.156 local terms energy: -132.769520 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.742 (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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -504.604994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.604994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050135 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.472 local terms energy: -121.566161 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -466.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.062702 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -139.179 Base-Backbone interact. energy: 0.194 local terms energy: -110.029176 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 6.011 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -616.145324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.145324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.241199 (E_RNA) where: Base-Base interactions energy: -457.007 where: short stacking energy: -178.612 Base-Backbone interact. energy: -0.030 local terms energy: -159.204703 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.480 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: 57 Temperature: 0.950000 Total energy: -606.248166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358648 (E_RNA) where: Base-Base interactions energy: -445.962 where: short stacking energy: -174.434 Base-Backbone interact. energy: 0.547 local terms energy: -160.944134 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.971 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -575.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197197 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.595 local terms energy: -152.852491 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -560.166402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625126 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.672 local terms energy: -149.803414 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -530.483394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.062649 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.480 local terms energy: -139.872915 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -572.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855991 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.088 local terms energy: -150.770032 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -533.843447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.843447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051570 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -150.926 Base-Backbone interact. energy: 3.655 local terms energy: -146.452756 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -509.503105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.503105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.981241 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -146.119 Base-Backbone interact. energy: 0.489 local terms energy: -128.469284 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -478.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.055153 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.371 local terms energy: -134.383788 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.745 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -473.507900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.007195 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -138.442 Base-Backbone interact. energy: 2.370 local terms energy: -135.461847 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -618.224819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.224819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.394937 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.000 local terms energy: -171.345176 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.987847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302127 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.001 local terms energy: -169.090743 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -51.611 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -580.613111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986843 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.376 local terms energy: -151.404913 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -45.318 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -571.929699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050828 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -155.430 Base-Backbone interact. energy: -1.667 local terms energy: -148.707639 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.945 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -566.671488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839066 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.002 local terms energy: -144.953196 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -43.602 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: 58 Temperature: 1.150000 Total energy: -532.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289682 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.736 local terms energy: -138.046987 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.114587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.353386 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.317 local terms energy: -134.841406 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -501.865246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395271 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.112 local terms energy: -120.849804 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -488.809959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.809959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749074 (E_RNA) where: Base-Base interactions energy: -355.782 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.634 local terms energy: -137.332595 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -479.021369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887270 (E_RNA) where: Base-Base interactions energy: -362.050 where: short stacking energy: -131.503 Base-Backbone interact. energy: 0.069 local terms energy: -121.906479 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -615.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.729008 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.293 local terms energy: -166.030945 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -585.859650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301946 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.281 local terms energy: -161.951318 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -601.768660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954447 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.001 local terms energy: -165.250456 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.403 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: 59 Temperature: 1.050000 Total energy: -573.249291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519152 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.540 local terms energy: -148.965412 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -571.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364785 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -161.488 Base-Backbone interact. energy: 1.418 local terms energy: -146.316055 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -532.182335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851849 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -149.807 Base-Backbone interact. energy: 0.002 local terms energy: -136.735921 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -524.056939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493140 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.438 local terms energy: -133.654726 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -512.994271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067595 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -148.053 Base-Backbone interact. energy: 1.379 local terms energy: -132.918429 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -471.275070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.275070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.693089 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.100 local terms energy: -132.648113 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 9.418 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -474.913888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563834 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.240 local terms energy: -113.554797 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -613.015755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157605 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.000 local terms energy: -171.685902 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -590.764370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023184 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -163.166 Base-Backbone interact. energy: -1.034 local terms energy: -161.760111 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -596.170581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335002 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.779 local terms energy: -158.479146 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -568.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207536 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.317 local terms energy: -142.099804 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -42.670 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -569.523144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866198 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.633 local terms energy: -150.196024 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -530.798036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245443 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.079 local terms energy: -136.904852 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -520.071031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.684443 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -140.049 Base-Backbone interact. energy: 1.335 local terms energy: -131.832260 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -498.954819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.578880 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -130.181 Base-Backbone interact. energy: 0.514 local terms energy: -137.819861 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 4.624 (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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -481.642809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.092875 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -128.834 Base-Backbone interact. energy: 0.536 local terms energy: -123.240552 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.450 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -446.148538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.148538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448677 (E_RNA) where: Base-Base interactions energy: -331.310 where: short stacking energy: -128.335 Base-Backbone interact. energy: -1.174 local terms energy: -125.964849 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 12.300 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.583613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051514 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.003 local terms energy: -164.548198 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.899915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133661 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.865534 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -576.109782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534463 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.909 local terms energy: -152.103432 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -583.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931313 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.004 local terms energy: -150.743156 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -566.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626984 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -159.469 Base-Backbone interact. energy: 0.236 local terms energy: -146.403354 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -44.315 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: 61 Temperature: 1.150000 Total energy: -542.716275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072043 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -150.510 Base-Backbone interact. energy: 1.431 local terms energy: -141.051944 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -519.370537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874188 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.238 local terms energy: -129.560292 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -487.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343393 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -135.754 Base-Backbone interact. energy: 0.515 local terms energy: -125.365747 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -498.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720658 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.978 local terms energy: -140.450885 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -421.699527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.699527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.028520 (E_RNA) where: Base-Base interactions energy: -306.884 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.172 local terms energy: -117.972350 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -32.116 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.978840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165856 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.051 local terms energy: -171.500630 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.197 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -610.751306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819423 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.002 local terms energy: -159.135659 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.116468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427107 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.000 local terms energy: -161.139498 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -49.183 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -567.781981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198813 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.592 local terms energy: -145.439124 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.409 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -568.520932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694787 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.529 local terms energy: -147.187169 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.709 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -542.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317872 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.689 local terms energy: -140.790844 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.734364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204683 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -149.163 Base-Backbone interact. energy: 1.276 local terms energy: -130.656085 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -513.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467231 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -147.284 Base-Backbone interact. energy: -1.047 local terms energy: -135.121813 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 2.347 (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: 62 Temperature: 1.300000 Total energy: -496.109028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665795 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -127.911 Base-Backbone interact. energy: 4.692 local terms energy: -130.922053 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.557 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -427.256129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.228433 (E_RNA) where: Base-Base interactions energy: -338.412 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.584 local terms energy: -91.232571 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.476010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.476010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565893 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.042 local terms energy: -163.723980 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.798 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.763702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006919 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.001 local terms energy: -154.981304 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -584.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752889 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.002 local terms energy: -159.897145 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -575.467300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926319 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.691 local terms energy: -156.758141 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -566.008461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752044 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.306 local terms energy: -159.093157 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -45.791 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -540.084197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291035 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -153.395 Base-Backbone interact. energy: 0.772 local terms energy: -145.410309 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.062858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009622 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -139.222 Base-Backbone interact. energy: -1.294 local terms energy: -137.071436 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -504.380961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282704 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.345 local terms energy: -122.797103 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.902 (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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -499.506237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.506237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.661902 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -135.151 Base-Backbone interact. energy: 2.687 local terms energy: -126.814526 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -470.165557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200225 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.548 local terms energy: -109.427555 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.821661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828074 (E_RNA) where: Base-Base interactions energy: -452.740 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.087354 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.854 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -608.281179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.281179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392583 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.000 local terms energy: -168.802360 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.399 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: 64 Temperature: 1.000000 Total energy: -593.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181566 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.044 local terms energy: -161.089850 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -570.043627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219459 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.548 local terms energy: -147.638549 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -541.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617489 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -145.221 Base-Backbone interact. energy: 2.512 local terms energy: -148.478812 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -556.055497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161792 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -154.569 Base-Backbone interact. energy: -1.017 local terms energy: -143.549961 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.520 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: 64 Temperature: 1.200000 Total energy: -521.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357336 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.938 local terms energy: -138.009457 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -485.603459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403616 (E_RNA) where: Base-Base interactions energy: -362.167 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.583 local terms energy: -125.652927 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 2.800 (S_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: 64 Temperature: 1.300000 Total energy: -515.185436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.257910 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.677 local terms energy: -121.874155 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -500.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073016 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -140.691 Base-Backbone interact. energy: 1.079 local terms energy: -127.903802 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 2.602 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -616.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248776 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.001 local terms energy: -166.985802 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -52.290 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -606.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640181 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.833586 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -588.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003233 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.003 local terms energy: -162.842771 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -577.405186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976948 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -163.328 Base-Backbone interact. energy: 0.049 local terms energy: -152.240737 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -545.978316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810610 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.046 local terms energy: -137.300187 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -556.668279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.668279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792185 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -153.111 Base-Backbone interact. energy: 1.648 local terms energy: -143.020178 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.820567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048768 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -141.266 Base-Backbone interact. energy: 1.696 local terms energy: -125.330806 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -38.710 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -514.196761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.196761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747689 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -136.154 Base-Backbone interact. energy: -1.232 local terms energy: -134.312884 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.538 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -531.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420300 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.155 local terms energy: -135.046985 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -488.250118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.250118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934464 (E_RNA) where: Base-Base interactions energy: -373.669 where: short stacking energy: -135.920 Base-Backbone interact. energy: -1.791 local terms energy: -119.474137 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 6.684 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -618.147579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.147579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.197489 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.001 local terms energy: -166.229878 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.842 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -606.960097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268774 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.000 local terms energy: -167.266517 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -578.947517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018902 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.742 local terms energy: -153.270333 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -42.854 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: 66 Temperature: 1.050000 Total energy: -583.153279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482611 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.003 local terms energy: -152.576744 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -560.941138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531740 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.281 local terms energy: -151.965032 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.622826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410395 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -152.953 Base-Backbone interact. energy: 0.195 local terms energy: -129.600899 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.896 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -510.778408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.351518 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.859 local terms energy: -132.586947 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -505.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031399 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.579 local terms energy: -132.901677 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.471 (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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -511.191130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811574 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.376 local terms energy: -132.247661 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.761 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -517.740106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797721 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -147.283 Base-Backbone interact. energy: 0.284 local terms energy: -135.747426 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.686490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.743846 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.000 local terms energy: -171.490763 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -52.405 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.555112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954815 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.000 local terms energy: -163.898234 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -46.862 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.794809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342766 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.422 local terms energy: -146.028781 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -45.613 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -587.416761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746578 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.395101 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -565.528741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712990 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.338 local terms energy: -150.061571 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -518.871344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.969988 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.517 local terms energy: -140.805237 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -40.093 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -530.069471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225537 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -143.651 Base-Backbone interact. energy: 1.779 local terms energy: -139.881774 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -516.619700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.619700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813933 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.407 local terms energy: -130.172454 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -523.208940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.622526 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -143.485 Base-Backbone interact. energy: -1.182 local terms energy: -137.041759 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -517.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074611 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.162 local terms energy: -137.141196 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -613.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.946781 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.002 local terms energy: -170.629708 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.590915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963075 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.001 local terms energy: -165.432112 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.621 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -597.109310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271461 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.523950 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -576.591609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960465 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.533 local terms energy: -155.295107 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.731 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -537.632233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.632233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870899 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.964 local terms energy: -132.357332 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -570.028623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254357 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.467 local terms energy: -145.153299 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -543.607821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813482 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -151.719 Base-Backbone interact. energy: -1.969 local terms energy: -139.850435 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -40.636 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -519.758565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.268387 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.957 local terms energy: -130.617522 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -494.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.918008 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -144.277 Base-Backbone interact. energy: 0.351 local terms energy: -118.693474 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -39.898 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -482.699356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291057 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.504 local terms energy: -108.680708 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.468817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.468817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.812468 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.003 local terms energy: -165.163651 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.599 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: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.802942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894778 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -167.568724 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.434 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: 69 Temperature: 1.000000 Total energy: -606.909171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.909171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061344 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.289 local terms energy: -169.154438 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.225 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.899211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075713 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.178 local terms energy: -154.970209 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -537.059843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272653 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.522 local terms energy: -138.992782 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.757 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -559.906532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629129 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.375 local terms energy: -148.687295 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -528.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.471069 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.940 local terms energy: -140.102818 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -517.604758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.604758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930040 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -146.605 Base-Backbone interact. energy: 2.932 local terms energy: -118.448034 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.315 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -499.882357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918018 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.167 local terms energy: -119.309665 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -488.441179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.441179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.655032 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.107 local terms energy: -120.187872 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -603.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381226 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.003 local terms energy: -157.668087 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.873 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: 70 Temperature: 0.950000 Total energy: -611.529924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.529924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.867552 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.584545 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -602.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828128 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.003 local terms energy: -159.539321 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -572.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435807 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.611 local terms energy: -153.336073 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -44.187 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -563.017785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383516 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.329 local terms energy: -144.265879 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.423312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580434 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -146.838 Base-Backbone interact. energy: -1.179 local terms energy: -134.161170 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.509 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.820474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258784 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.609 local terms energy: -141.071838 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -525.121601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689074 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -139.731 Base-Backbone interact. energy: 0.728 local terms energy: -141.358971 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.354 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -505.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978013 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.103 local terms energy: -134.070526 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -460.687061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.687061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.260028 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.468 local terms energy: -104.828677 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -616.758995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.758995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.959889 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.002 local terms energy: -179.864623 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -609.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082233 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.630 local terms energy: -166.137746 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -600.422507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569026 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -161.497286 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -580.343270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778013 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.970 local terms energy: -159.095400 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -557.046075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591342 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.155 local terms energy: -141.226917 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -47.231 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -542.802072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045596 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.741 local terms energy: -148.591446 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -510.249370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.740614 (E_RNA) where: Base-Base interactions energy: -369.867 where: short stacking energy: -138.105 Base-Backbone interact. energy: 1.915 local terms energy: -143.789423 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.491 (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: 71 Temperature: 1.250000 Total energy: -512.888749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.888749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.200748 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.103 local terms energy: -124.931406 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -512.502712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301699 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -148.330 Base-Backbone interact. energy: 2.715 local terms energy: -140.276645 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -459.330618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.330618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.728337 (E_RNA) where: Base-Base interactions energy: -338.652 where: short stacking energy: -131.017 Base-Backbone interact. energy: 1.229 local terms energy: -133.305609 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.581496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.581496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733354 (E_RNA) where: Base-Base interactions energy: -450.800 where: short stacking energy: -174.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.932222 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -52.195 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.519503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604066 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.412 local terms energy: -166.640690 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.113 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: 72 Temperature: 1.000000 Total energy: -603.815785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023541 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.128 local terms energy: -166.252674 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.538 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.465590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663606 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -159.231 Base-Backbone interact. energy: -1.191 local terms energy: -155.491883 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.805 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -574.627199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790873 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.574 local terms energy: -151.939789 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -537.196579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555012 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -146.197 Base-Backbone interact. energy: 0.516 local terms energy: -134.118087 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -524.224586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.918233 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.602 local terms energy: -147.162099 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.187 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -507.897366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077987 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -136.405 Base-Backbone interact. energy: -2.281 local terms energy: -135.851165 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -477.400138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.162184 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.089 local terms energy: -129.592199 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 1.762 (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: 72 Temperature: 1.350000 Total energy: -495.887110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.676956 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.013 local terms energy: -136.945432 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -615.379738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.777775 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.005 local terms energy: -174.406724 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -52.923 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537994 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.001 local terms energy: -161.748753 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -599.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.288521 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.002 local terms energy: -162.643124 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -563.919983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137875 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.954 local terms energy: -151.570213 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -568.705061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136560 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.301 local terms energy: -151.498263 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -45.734 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -540.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802218 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.669 local terms energy: -147.134228 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -42.172 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -530.609439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.609439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094389 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.081 local terms energy: -135.939155 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -40.283 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: 73 Temperature: 1.250000 Total energy: -492.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655466 (E_RNA) where: Base-Base interactions energy: -368.507 where: short stacking energy: -141.488 Base-Backbone interact. energy: 0.289 local terms energy: -126.437981 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -504.746482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596998 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.403 local terms energy: -130.669989 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -39.105 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -500.084114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665670 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -136.496 Base-Backbone interact. energy: 2.286 local terms energy: -130.943994 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.429 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842838 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.002 local terms energy: -163.322313 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.553115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658842 (E_RNA) where: Base-Base interactions energy: -445.425 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.003 local terms energy: -157.231666 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -596.926338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185195 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.002 local terms energy: -167.109976 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -571.477960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818100 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.248 local terms energy: -148.336577 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -45.637 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: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.357517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712217 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.652 local terms energy: -152.741526 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -542.623372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229967 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -153.656 Base-Backbone interact. energy: 0.107 local terms energy: -133.115263 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.872749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.872749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.612954 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.124 local terms energy: -126.909028 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 4.740 (S_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: 74 Temperature: 1.250000 Total energy: -505.563928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.435847 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.252 local terms energy: -129.649728 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -516.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.056626 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -147.066 Base-Backbone interact. energy: 1.319 local terms energy: -123.776499 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.784 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -491.720403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.720403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332688 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -140.263 Base-Backbone interact. energy: 2.145 local terms energy: -121.637994 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 5.612 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.740284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900421 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -165.865468 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -610.799113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.083555 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.402 local terms energy: -165.060741 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.721 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -596.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714193 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.703096 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -51.058 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -567.178248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376644 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.253 local terms energy: -158.012980 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -45.307 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -555.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511145 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.714 local terms energy: -151.061455 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -523.618881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.618881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364789 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -149.979 Base-Backbone interact. energy: 6.395 local terms energy: -139.767780 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.746 (S_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: 75 Temperature: 1.200000 Total energy: -535.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258534 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -147.481 Base-Backbone interact. energy: 2.529 local terms energy: -138.295432 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -530.813430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384075 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -148.562 Base-Backbone interact. energy: 1.088 local terms energy: -141.355175 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -497.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341775 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.034 local terms energy: -135.252966 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -487.503492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.503492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345137 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -136.884 Base-Backbone interact. energy: 1.037 local terms energy: -121.525659 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.238 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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.417203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.417203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.443600 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.000 local terms energy: -167.575919 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -51.942 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -610.871595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.871595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034525 (E_RNA) where: Base-Base interactions energy: -445.984 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.002 local terms energy: -165.049152 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.342822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146330 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.004 local terms energy: -154.347451 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -558.360326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654855 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.448 local terms energy: -142.323798 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -539.069985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.069985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.666893 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -149.054 Base-Backbone interact. energy: 1.647 local terms energy: -139.432244 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -565.752978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804087 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.073 local terms energy: -139.883552 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -511.612755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.612755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.352031 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -137.686 Base-Backbone interact. energy: 1.007 local terms energy: -132.476402 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -516.732334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.988943 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -138.923 Base-Backbone interact. energy: 1.394 local terms energy: -132.030032 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -508.407341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942261 (E_RNA) where: Base-Base interactions energy: -378.095 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.390 local terms energy: -130.456791 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -499.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052515 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.068 local terms energy: -124.890178 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.633884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661327 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.002 local terms energy: -166.753190 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -607.302631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.302631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457555 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.001 local terms energy: -170.813081 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -610.288145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.328528 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.004 local terms energy: -162.392961 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.632 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -541.670734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581544 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.668 local terms energy: -144.868320 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -41.559 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -547.652223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198124 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.252 local terms energy: -141.067119 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -556.960174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343928 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.399 local terms energy: -144.664859 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -534.160649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397228 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -148.066 Base-Backbone interact. energy: 0.611 local terms energy: -142.187425 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -529.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016635 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -144.194 Base-Backbone interact. energy: 2.886 local terms energy: -135.281677 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -510.121767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.121767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391628 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.182 local terms energy: -130.725455 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 2.270 (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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -513.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407056 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.218 local terms energy: -136.166374 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165048 (E_RNA) where: Base-Base interactions energy: -442.940 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.003 local terms energy: -168.222022 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -603.657449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719184 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.387192 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.407 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -597.512362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662107 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.003 local terms energy: -153.536358 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -545.533750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220002 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -149.251 Base-Backbone interact. energy: 1.393 local terms energy: -143.514827 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -41.802 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -559.942536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589890 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.062 local terms energy: -149.332508 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -44.207 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -550.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665797 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.280 local terms energy: -137.385403 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -526.306244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941724 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -141.815 Base-Backbone interact. energy: 2.776 local terms energy: -137.578405 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -39.735 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.645347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.645347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102675 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.096 local terms energy: -128.245910 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -527.274919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879752 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.218 local terms energy: -133.900199 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -506.057204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.103827 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -137.675 Base-Backbone interact. energy: 1.350 local terms energy: -136.533736 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 2.047 (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: 79 Temperature: 0.900000 Total energy: -616.398516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.398516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532319 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -169.166827 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.549 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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -604.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685596 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.002 local terms energy: -160.020155 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -599.364869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542867 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -168.697897 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.087 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: 79 Temperature: 1.050000 Total energy: -577.904969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.904969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093096 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.287 local terms energy: -143.563316 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -541.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888965 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.045 local terms energy: -155.348226 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.824 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -562.392457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530386 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -156.064 Base-Backbone interact. energy: 0.348 local terms energy: -145.753205 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -46.014 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -524.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080903 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -144.797 Base-Backbone interact. energy: 1.612 local terms energy: -143.050976 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -541.430055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030422 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.072 local terms energy: -143.913204 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -495.376286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047818 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.080 local terms energy: -123.720727 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 3.672 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -491.980115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.139242 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.019 local terms energy: -121.897039 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -38.306 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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -613.784354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.175234 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.000 local terms energy: -170.121606 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.385 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: 80 Temperature: 0.950000 Total energy: -606.520893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740424 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.007 local terms energy: -167.619762 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -596.920360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.156918 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.292 local terms energy: -157.779746 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -579.199869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324479 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -156.776783 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.255 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -561.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641177 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.538 local terms energy: -149.687359 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -537.079403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119419 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -151.396 Base-Backbone interact. energy: 1.824 local terms energy: -147.171128 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -554.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501566 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.018 local terms energy: -143.328050 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -514.752176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.752176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082034 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -143.650 Base-Backbone interact. energy: 0.592 local terms energy: -143.659202 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -516.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912332 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.665 local terms energy: -132.413615 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -508.321117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.321117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507018 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.787 local terms energy: -124.164119 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.794 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.985322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128489 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.002 local terms energy: -146.888981 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -50.303 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: 81 Temperature: 0.950000 Total energy: -599.425873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479486 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.280 local terms energy: -162.910733 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -601.281145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353203 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.002 local terms energy: -157.933933 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -576.764006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024580 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -157.594 Base-Backbone interact. energy: -1.002 local terms energy: -157.766101 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.261 (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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -564.369216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740547 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.003 local terms energy: -149.799982 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -515.470657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.470657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951911 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.040 local terms energy: -135.108700 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -565.352709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563818 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.123 local terms energy: -156.029500 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -482.429303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.429303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340857 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.204 local terms energy: -114.083679 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -507.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855905 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.545 local terms energy: -131.914346 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -492.698482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.698482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241475 (E_RNA) where: Base-Base interactions energy: -367.341 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.105 local terms energy: -126.892329 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.278583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468921 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.001 local terms energy: -157.663918 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -607.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936812 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.001 local terms energy: -164.966810 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -572.957797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227777 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.383 local terms energy: -152.636329 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -592.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891744 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.163 local terms energy: -158.108696 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.919 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -582.922440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965458 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.042 local terms energy: -154.860523 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -514.486526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.486526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.426603 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.095 local terms energy: -129.781206 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.918 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -562.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921840 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.002 local terms energy: -153.713886 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -511.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849960 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -134.828 Base-Backbone interact. energy: -1.134 local terms energy: -126.990202 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -496.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.912497 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -134.593 Base-Backbone interact. energy: 1.361 local terms energy: -119.887444 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -502.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194087 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -139.726 Base-Backbone interact. energy: 4.659 local terms energy: -127.552821 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -602.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435327 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.214329 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -583.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340640 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -156.921 Base-Backbone interact. energy: -1.841 local terms energy: -161.374337 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -592.971178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306655 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.002 local terms energy: -156.780789 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.314 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -586.829117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476710 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.285 local terms energy: -152.302909 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.602 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -587.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615461 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.009 local terms energy: -153.582072 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -570.161672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651531 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.168 local terms energy: -151.830989 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -502.613463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.613463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678743 (E_RNA) where: Base-Base interactions energy: -373.985 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.121 local terms energy: -130.572583 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -496.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.749158 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -139.016 Base-Backbone interact. energy: 1.294 local terms energy: -132.681173 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -510.714843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106958 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -145.347 Base-Backbone interact. energy: -1.611 local terms energy: -122.185550 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -508.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464729 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.352 local terms energy: -134.880811 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124206 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.002 local terms energy: -157.415597 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.654673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341937 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.377 local terms energy: -155.464640 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -599.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357956 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.004 local terms energy: -158.023561 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.050 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.819544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.819544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973043 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -154.494820 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -587.780859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084971 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -155.726562 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -585.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523362 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.002 local terms energy: -154.299820 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.278 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -506.149396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.149396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195492 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -136.302 Base-Backbone interact. energy: 0.003 local terms energy: -128.655611 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -513.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564313 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.514 local terms energy: -146.164735 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -504.594560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348992 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -139.129 Base-Backbone interact. energy: 0.907 local terms energy: -131.100846 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.754 (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: 84 Temperature: 1.350000 Total energy: -497.412703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.412703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346926 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.969 local terms energy: -131.878502 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.821 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -602.964814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193857 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.019 local terms energy: -165.442035 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -48.942 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: 85 Temperature: 0.950000 Total energy: -603.017083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259734 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.524353 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -578.699033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187343 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.458 local terms energy: -153.548193 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -593.415469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686028 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.296 local terms energy: -167.671528 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -580.809428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048419 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.029 local terms energy: -150.562163 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -578.565858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722382 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -153.042617 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -503.340542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.340542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538551 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -133.173 Base-Backbone interact. energy: 0.066 local terms energy: -127.991620 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 3.198 (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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -522.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667834 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -143.373 Base-Backbone interact. energy: 1.252 local terms energy: -135.804312 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -40.344 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -479.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.084387 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -129.038 Base-Backbone interact. energy: 0.204 local terms energy: -123.806364 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -479.395936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418351 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.018 local terms energy: -119.467915 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -614.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.403519 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.163 local terms energy: -165.926357 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.826 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213534 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.001 local terms energy: -170.543907 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.799 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: 86 Temperature: 1.000000 Total energy: -596.750496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839405 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.283 local terms energy: -162.581752 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -571.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920140 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -159.608 Base-Backbone interact. energy: 1.034 local terms energy: -159.032429 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -585.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229515 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.021 local terms energy: -158.948425 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -583.879359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368142 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -167.663 Base-Backbone interact. energy: 0.666 local terms energy: -156.370244 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -507.707969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931660 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.841 local terms energy: -125.579899 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -509.493450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744654 (E_RNA) where: Base-Base interactions energy: -372.469 where: short stacking energy: -140.484 Base-Backbone interact. energy: 2.092 local terms energy: -141.367503 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.612599 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -138.454 Base-Backbone interact. energy: 0.605 local terms energy: -121.115312 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.276 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -480.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347569 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -131.988 Base-Backbone interact. energy: 0.723 local terms energy: -118.641610 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -38.569 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -614.056752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.309577 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.001 local terms energy: -165.583417 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.000227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.596146 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -169.015 Base-Backbone interact. energy: 1.000 local terms energy: -166.021120 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -48.507 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.851399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144401 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.003 local terms energy: -170.404962 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.262897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788744 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.001 local terms energy: -153.390726 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.881 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -567.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780836 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.634 local terms energy: -145.231651 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -579.118624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334264 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -153.314370 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -525.684156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.684156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054155 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -132.249 Base-Backbone interact. energy: 1.468 local terms energy: -140.794873 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -39.508 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -486.210362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.788181 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -131.419 Base-Backbone interact. energy: 0.782 local terms energy: -122.077252 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -486.634360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680697 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.275 local terms energy: -128.498080 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -458.949428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.949428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078375 (E_RNA) where: Base-Base interactions energy: -359.284 where: short stacking energy: -124.724 Base-Backbone interact. energy: 3.077 local terms energy: -103.871423 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.793100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035805 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.002 local terms energy: -166.791089 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.194 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: 88 Temperature: 0.950000 Total energy: -607.841735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.841735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943507 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.009 local terms energy: -168.651871 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -598.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051888 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.002 local terms energy: -163.556328 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -598.359988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534959 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -171.714 Base-Backbone interact. energy: 0.028 local terms energy: -162.868305 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -581.308616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373604 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -146.475310 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -561.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.144444 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.274 local terms energy: -144.336287 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -524.262999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898284 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -137.271 Base-Backbone interact. energy: 4.051 local terms energy: -147.096872 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.798 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.959555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502830 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -149.192 Base-Backbone interact. energy: 4.057 local terms energy: -133.317580 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -489.450364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.450364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655833 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.748 local terms energy: -124.643266 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -37.758 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -477.475753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127977 (E_RNA) where: Base-Base interactions energy: -345.782 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.624 local terms energy: -136.009321 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -612.522710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577062 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.075 local terms energy: -161.182451 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -50.867 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.791793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118551 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.000 local terms energy: -157.603201 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.230 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -594.652659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833608 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.049 local terms energy: -162.499834 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -581.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048724 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.077 local terms energy: -146.340891 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.116 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -573.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861114 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.003 local terms energy: -142.287977 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.206 (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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -566.644981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280330 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -159.090 Base-Backbone interact. energy: 1.015 local terms energy: -149.690423 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.532870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394615 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -141.644 Base-Backbone interact. energy: 2.004 local terms energy: -145.214207 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.596 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -513.771680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.228988 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.695 local terms energy: -138.504117 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.459 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -515.633399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.633399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473644 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -130.202 Base-Backbone interact. energy: 1.676 local terms energy: -142.626414 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -480.958631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.058231 (E_RNA) where: Base-Base interactions energy: -357.618 where: short stacking energy: -134.245 Base-Backbone interact. energy: 0.998 local terms energy: -129.696845 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -615.835901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.950813 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.002 local terms energy: -167.714316 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453496 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.615921 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -592.502061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683843 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.001 local terms energy: -149.613418 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -588.319306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588673 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.002 local terms energy: -163.279319 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -570.347200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562852 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.418 local terms energy: -150.713867 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -573.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109966 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -140.621831 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.094287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656545 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -142.388 Base-Backbone interact. energy: 5.269 local terms energy: -136.697937 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.562 (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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -514.361432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.361432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967225 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.737 local terms energy: -131.889129 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -41.219 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -517.991791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692215 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -137.265 Base-Backbone interact. energy: 3.278 local terms energy: -136.678746 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -502.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.881083 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.312 local terms energy: -137.851819 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.703855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913557 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -170.430375 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.936 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317144 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.282 local terms energy: -157.266498 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -603.756915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108844 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.122 local terms energy: -159.428228 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -573.824534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999685 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.856 local terms energy: -148.215601 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -585.183900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713869 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.793167 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -566.623524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967261 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.001 local terms energy: -140.623615 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -518.425410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.425410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828045 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -146.806 Base-Backbone interact. energy: 1.946 local terms energy: -120.169527 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -511.138167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737807 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.071 local terms energy: -128.100025 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -495.262836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.262836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.327996 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -138.480 Base-Backbone interact. energy: 1.524 local terms energy: -118.857438 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -473.577696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.808912 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.386 local terms energy: -124.495098 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 5.231 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.747371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887848 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.002 local terms energy: -163.089418 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -591.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116192 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.080 local terms energy: -157.032688 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -600.292345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459854 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.000 local terms energy: -166.045635 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.577 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: 92 Temperature: 1.050000 Total energy: -572.684497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830662 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.330 local terms energy: -148.936519 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -589.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502390 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.003 local terms energy: -157.709015 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -53.058 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -572.741438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003091 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.014 local terms energy: -141.668806 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -519.616159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920064 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -137.910 Base-Backbone interact. energy: 2.196 local terms energy: -135.650190 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -485.845164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471724 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -134.289 Base-Backbone interact. energy: 0.134 local terms energy: -121.813455 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -492.144042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004931 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.738 local terms energy: -128.752713 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. 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: -511.641402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.304396 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -140.921 Base-Backbone interact. energy: 3.278 local terms energy: -131.161347 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -37.124 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -619.016673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.016673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.122794 (E_RNA) where: Base-Base interactions energy: -452.891 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.001 local terms energy: -166.231652 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764646 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.798699 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -52.743 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -587.573381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039452 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -151.679437 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -596.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870399 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.000 local terms energy: -160.524047 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -558.611218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236309 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -157.115 Base-Backbone interact. energy: -1.156 local terms energy: -148.636725 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -571.871275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352357 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.002 local terms energy: -151.142771 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.635345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.635345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864061 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.017 local terms energy: -133.665083 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -497.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480035 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.270 local terms energy: -119.431782 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 4.912 (S_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: -501.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437199 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -143.722 Base-Backbone interact. energy: 4.545 local terms energy: -120.497993 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -530.470003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737880 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.347 local terms energy: -130.886432 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.482057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565746 (E_RNA) where: Base-Base interactions energy: -450.921 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.642791 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.573 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -614.415170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.415170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.804176 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.000 local terms energy: -173.529421 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -53.127 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -600.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802147 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.002 local terms energy: -156.809214 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.239 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.376139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516817 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.157 local terms energy: -151.611779 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.472343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694293 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.011 local terms energy: -154.291012 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.309 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -569.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513576 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.800 local terms energy: -145.891755 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.396 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -524.390634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680132 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.760 local terms energy: -132.878963 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -41.906 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -533.418449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.418449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811262 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.048 local terms energy: -139.526296 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.080 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -509.504359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673224 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.245 local terms energy: -129.421159 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -495.231208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850026 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -140.009 Base-Backbone interact. energy: 0.920 local terms energy: -135.299123 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -40.920 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -595.387933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467261 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.577 local terms energy: -160.188438 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -47.438 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -613.899802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.161964 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.000 local terms energy: -174.075454 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.117 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: 95 Temperature: 1.000000 Total energy: -603.364052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759861 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.331106 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -579.943108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162240 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -149.690344 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -576.538127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611183 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.003 local terms energy: -148.582854 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -562.352312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705083 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.350 local terms energy: -145.956668 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -517.688579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.688579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.244685 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.375 local terms energy: -138.250067 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 3.556 (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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.155931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415509 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.055 local terms energy: -132.128301 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -495.434544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264100 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -140.557 Base-Backbone interact. energy: -1.157 local terms energy: -124.431163 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. 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: -484.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323888 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -141.318 Base-Backbone interact. energy: 1.333 local terms energy: -117.184382 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -614.884326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.884326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080721 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -170.580083 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.546548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847220 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.000 local terms energy: -165.648744 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -591.125418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483861 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.123 local terms energy: -156.316994 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -596.501824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664646 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.531381 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -566.445299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602920 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -157.856 Base-Backbone interact. energy: 0.710 local terms energy: -148.231045 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -574.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103177 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -150.148870 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.253 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -532.245344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.245344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696964 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -146.420 Base-Backbone interact. energy: 0.883 local terms energy: -142.646915 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -513.784230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381365 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -147.405 Base-Backbone interact. energy: 0.954 local terms energy: -130.227432 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.311 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -516.399227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.399227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950560 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -148.957 Base-Backbone interact. energy: 4.591 local terms energy: -120.931271 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -506.784193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384105 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -132.984 Base-Backbone interact. energy: 1.486 local terms energy: -141.886628 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.846 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.137680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310155 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -167.029374 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -49.178 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -603.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616378 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.000 local terms energy: -159.388280 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.721 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: 97 Temperature: 1.000000 Total energy: -582.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123253 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.018 local terms energy: -150.532736 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.532066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784870 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.240 local terms energy: -152.523315 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -566.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008366 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.729 local terms energy: -149.365923 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.608259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.608259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.821237 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.027 local terms energy: -149.659396 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -530.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.276400 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.277 local terms energy: -134.311511 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -525.251907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671548 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -151.628 Base-Backbone interact. energy: 0.357 local terms energy: -132.370678 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -496.977019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.977019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853897 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -138.943 Base-Backbone interact. energy: 1.569 local terms energy: -133.258593 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.104 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -486.212042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.178445 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.120 local terms energy: -118.123140 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -614.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.920435 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.000 local terms energy: -171.513890 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -608.715657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917888 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.001 local terms energy: -171.419225 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -583.615774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905182 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.042 local terms energy: -152.700599 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -588.183726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.183726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271405 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.002 local terms energy: -147.833417 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.844965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245639 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.416 local terms energy: -153.004539 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -553.903234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808274 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.690 local terms energy: -150.305356 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.034 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -548.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156330 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -155.309 Base-Backbone interact. energy: 0.370 local terms energy: -144.201660 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -513.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931536 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -141.733 Base-Backbone interact. energy: 0.935 local terms energy: -134.217864 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -501.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231921 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.732 local terms energy: -122.813996 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -499.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.928541 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.748 local terms energy: -117.173490 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -34.274 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -614.456443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552892 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -175.112 Base-Backbone interact. energy: 0.012 local terms energy: -163.301853 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.805 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.722110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801454 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.020 local terms energy: -154.757997 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -603.691553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940793 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.001 local terms energy: -164.125676 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.179 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -591.890028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302787 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.000 local terms energy: -155.366530 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.026126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178275 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.015 local terms energy: -160.363258 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -566.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287240 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -159.892 Base-Backbone interact. energy: -1.187 local terms energy: -142.859632 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -557.427545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.001211 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.047 local terms energy: -145.971846 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -513.671100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339233 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.931 local terms energy: -115.453700 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -39.609 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123400 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -134.462 Base-Backbone interact. energy: 0.781 local terms energy: -127.871053 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -471.216793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774618 (E_RNA) where: Base-Base interactions energy: -352.607 where: short stacking energy: -123.529 Base-Backbone interact. energy: -0.441 local terms energy: -120.726656 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -609.205173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.376808 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.001 local terms energy: -163.291894 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.715132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.715132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839202 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.001 local terms energy: -166.073541 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.050 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070263 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.002 local terms energy: -156.080833 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -600.762109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060466 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.826307 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.412084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801859 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.002 local terms energy: -149.694420 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -561.862725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042993 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -162.115 Base-Backbone interact. energy: -1.557 local terms energy: -139.420518 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -561.856941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569334 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.246 local terms energy: -139.399716 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -520.949418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.949418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.811751 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -143.183 Base-Backbone interact. energy: 1.564 local terms energy: -133.616400 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -40.348 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -501.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.636732 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -145.594 Base-Backbone interact. energy: 1.531 local terms energy: -123.029358 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 2.949 (S_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: 100 Temperature: 1.350000 Total energy: -488.362506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.362506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875038 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.842 local terms energy: -124.528962 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 1.513 (S_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: -599.816826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.949349 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.577 local terms energy: -164.713879 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.792950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.792950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.792950 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.000 local terms energy: -155.982620 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -607.451807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717950 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.002 local terms energy: -169.592759 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -592.732357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847156 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.122 local terms energy: -161.709162 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.692 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -588.326546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884533 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.043 local terms energy: -162.261220 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -577.846163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.846163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015319 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.291 local terms energy: -156.326080 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -534.974683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120302 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -155.217 Base-Backbone interact. energy: 0.804 local terms energy: -131.774524 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.146 (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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -516.069922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222821 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -143.470 Base-Backbone interact. energy: 1.542 local terms energy: -135.759044 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -505.567464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897770 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -142.830 Base-Backbone interact. energy: 0.671 local terms energy: -130.250528 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.330 (S_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: 101 Temperature: 1.350000 Total energy: -491.815527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.680912 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.246 local terms energy: -105.667168 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.985 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -601.692764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824651 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -162.165055 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -599.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412174 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.000 local terms energy: -155.262255 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229050 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.000 local terms energy: -162.617313 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.638 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: 102 Temperature: 1.050000 Total energy: -598.035275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.035275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363666 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.018 local terms energy: -164.358981 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -582.456292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618072 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.026 local terms energy: -149.386105 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.651 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -586.594911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954181 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.002 local terms energy: -161.384975 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -550.216413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566760 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.298 local terms energy: -146.116464 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -520.703754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.504088 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -141.734 Base-Backbone interact. energy: 1.191 local terms energy: -138.996377 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.844 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -500.329382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.672426 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -141.341 Base-Backbone interact. energy: 0.016 local terms energy: -122.907942 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.871 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -503.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946966 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -130.055 Base-Backbone interact. energy: -1.256 local terms energy: -134.467462 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288982 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.123 local terms energy: -169.539934 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -589.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137790 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.006 local terms energy: -153.695720 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -601.446574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662074 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.000 local terms energy: -157.886906 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -595.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772104 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.215 local terms energy: -161.808415 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.557 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -569.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213342 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.011 local terms energy: -155.804753 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -549.740801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944534 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.342 local terms energy: -137.996562 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -579.154131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385564 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.042 local terms energy: -149.175248 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -515.326445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.326445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590155 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -144.719 Base-Backbone interact. energy: 4.449 local terms energy: -141.449031 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.853 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -502.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754099 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -134.290 Base-Backbone interact. energy: 2.523 local terms energy: -142.722265 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 1.839 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -505.249005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496410 (E_RNA) where: Base-Base interactions energy: -379.338 where: short stacking energy: -141.654 Base-Backbone interact. energy: 4.903 local terms energy: -132.692366 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.345991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677481 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.002 local terms energy: -158.903508 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -591.709145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103735 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.043 local terms energy: -161.015878 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.275 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: 104 Temperature: 1.000000 Total energy: -596.905291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048412 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.002 local terms energy: -164.585091 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -585.544238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838278 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.005 local terms energy: -153.686997 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -579.327151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468590 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.047 local terms energy: -153.439598 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -562.322049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562671 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -155.810 Base-Backbone interact. energy: -1.007 local terms energy: -148.622072 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -42.841 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -580.577192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821997 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.239 local terms energy: -160.851092 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.244 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -520.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.074383 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -139.906 Base-Backbone interact. energy: 0.458 local terms energy: -132.763890 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -36.896 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -508.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.426869 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.866 local terms energy: -135.050952 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -491.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554772 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -136.212 Base-Backbone interact. energy: 1.080 local terms energy: -123.685210 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.963880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387357 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.001 local terms energy: -158.350776 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.262 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -606.213374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.464318 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.001 local terms energy: -160.987722 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -588.894433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916997 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.001 local terms energy: -165.264586 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.743 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: 105 Temperature: 1.050000 Total energy: -588.656220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969041 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.003 local terms energy: -157.607383 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -587.910033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239462 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.001 local terms energy: -156.973792 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -580.385966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898963 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -154.228063 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -547.254712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639997 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -152.258 Base-Backbone interact. energy: 0.119 local terms energy: -133.864526 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -521.011716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538897 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.313 local terms energy: -132.861672 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -519.308447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.983160 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -141.459 Base-Backbone interact. energy: 2.585 local terms energy: -133.381698 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -488.202636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526361 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.069 local terms energy: -138.495068 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.249287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590048 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.001 local terms energy: -160.404796 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.659266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.659266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115505 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -160.262818 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.533 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.297003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437975 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.001 local terms energy: -155.681500 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -582.626554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855437 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.002 local terms energy: -150.964028 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -589.030835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733156 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.000 local terms energy: -163.736397 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -579.977327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266036 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.005 local terms energy: -158.677205 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -50.119 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -548.257946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449675 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -156.571 Base-Backbone interact. energy: -1.630 local terms energy: -130.523781 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -512.982340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484912 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -144.095 Base-Backbone interact. energy: 2.328 local terms energy: -133.835343 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -505.440517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787582 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -134.122 Base-Backbone interact. energy: 0.709 local terms energy: -134.797040 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -37.022 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -493.666164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517222 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.705 local terms energy: -120.183868 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 3.851 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -609.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563482 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.058 local terms energy: -166.307607 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.693 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: 107 Temperature: 0.950000 Total energy: -607.426964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581615 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.002 local terms energy: -165.658975 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.016 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -598.416534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482882 (E_RNA) where: Base-Base interactions energy: -450.306 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.001 local terms energy: -148.176592 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -592.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597303 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -163.566200 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.552 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -578.086556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471366 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.032 local terms energy: -155.763137 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -563.768673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053759 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -154.489 Base-Backbone interact. energy: -1.906 local terms energy: -151.639109 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.027 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -578.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974859 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -153.026322 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -511.940119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.940119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021743 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -144.063 Base-Backbone interact. energy: 0.554 local terms energy: -135.113389 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.904082 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.617 local terms energy: -124.016385 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -499.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.072922 (E_RNA) where: Base-Base interactions energy: -354.726 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.293 local terms energy: -145.053274 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -616.547908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.547908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.946430 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.004 local terms energy: -174.479494 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.300996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598187 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.518072 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.441 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397924 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -154.294931 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -589.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545813 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.290 local terms energy: -156.674095 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -567.933281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322757 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -158.333 Base-Backbone interact. energy: 0.248 local terms energy: -150.472510 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -569.732321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954772 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.477 local terms energy: -145.116667 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -49.479 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -586.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096051 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.280 local terms energy: -154.386302 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -504.005520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085414 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.026 local terms energy: -127.516662 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.080 (S_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: 108 Temperature: 1.300000 Total energy: -508.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.718629 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -142.996 Base-Backbone interact. energy: 3.132 local terms energy: -127.080562 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -502.724715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395108 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -139.461 Base-Backbone interact. energy: 1.299 local terms energy: -127.289009 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.174963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.174963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215030 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.001 local terms energy: -170.769539 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -601.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518158 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.002 local terms energy: -159.651551 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.702916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955135 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.007 local terms energy: -159.771933 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -592.173934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358491 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.000 local terms energy: -160.753301 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.988 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.130410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192420 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -163.116 Base-Backbone interact. energy: 0.786 local terms energy: -140.299405 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -584.870452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093187 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.215 local terms energy: -162.368994 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -555.526744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061576 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.120 local terms energy: -137.626373 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -518.934705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262588 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.778 local terms energy: -138.726578 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -504.627289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215517 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -131.919 Base-Backbone interact. energy: 0.937 local terms energy: -133.656253 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -505.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623892 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.131 local terms energy: -117.745377 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.019161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154552 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.122 local terms energy: -169.227445 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.241053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366219 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.001 local terms energy: -154.556528 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.535449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800495 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.001 local terms energy: -144.461728 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999977 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.010 local terms energy: -159.667978 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -587.712965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177800 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -160.235675 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -558.026925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367884 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.192 local terms energy: -148.742606 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -558.323328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.323328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685328 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.059 local terms energy: -140.606158 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.518340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.518340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111255 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -141.461 Base-Backbone interact. energy: 0.817 local terms energy: -131.966319 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -38.293 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -501.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966275 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -140.925 Base-Backbone interact. energy: 1.195 local terms energy: -124.564721 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -41.954 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: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -495.369945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217841 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -137.914 Base-Backbone interact. energy: -1.113 local terms energy: -124.611007 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -40.960 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.068358 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.000 local terms energy: -168.235985 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.840556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189798 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.004 local terms energy: -159.589252 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.565 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372663 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.011 local terms energy: -159.553044 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -592.589169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885194 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -154.853736 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -578.420485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555535 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.089 local terms energy: -147.888942 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -562.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661673 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.014 local terms energy: -141.292074 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.206 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -543.382866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713694 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -150.092 Base-Backbone interact. energy: -2.188 local terms energy: -141.127392 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -523.665443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247583 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.306 local terms energy: -123.314091 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -506.887460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.918450 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -137.136 Base-Backbone interact. energy: -1.180 local terms energy: -141.090114 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -490.890743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.890743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450374 (E_RNA) where: Base-Base interactions energy: -361.767 where: short stacking energy: -127.410 Base-Backbone interact. energy: -1.016 local terms energy: -129.666751 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634127 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.002 local terms energy: -157.211264 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -604.124410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312460 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.000 local terms energy: -161.345295 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.667 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -600.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193875 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.000 local terms energy: -167.141639 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.293 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -594.088201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631059 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.001 local terms energy: -163.392706 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.603 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -585.923621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002974 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -153.973722 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -559.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371244 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.388 local terms energy: -143.926737 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -51.447 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -526.639984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098810 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -145.676 Base-Backbone interact. energy: 1.879 local terms energy: -129.808932 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -536.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.254274 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.245 local terms energy: -125.114575 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -507.919539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.919539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.310486 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.178 local terms energy: -134.896853 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -504.592565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.592565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448930 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -135.648 Base-Backbone interact. energy: 5.815 local terms energy: -135.416161 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -37.111 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: 113 Temperature: 0.900000 Total energy: -614.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169858 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.002 local terms energy: -169.188769 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -607.896363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427003 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.002 local terms energy: -163.019498 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.464 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.120449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566935 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -161.716908 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.514 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: 113 Temperature: 1.050000 Total energy: -590.642454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806330 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -156.154347 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -577.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125972 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.041 local terms energy: -150.290418 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -537.626759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015710 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.744 local terms energy: -136.791609 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.685 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -548.239134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679548 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.133 local terms energy: -152.454649 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -519.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.662107 (E_RNA) where: Base-Base interactions energy: -388.102 where: short stacking energy: -138.069 Base-Backbone interact. energy: 0.054 local terms energy: -132.614461 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -543.256222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.256222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.818946 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.349 local terms energy: -143.315914 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -503.260651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.260651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.434953 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -139.342 Base-Backbone interact. energy: -1.364 local terms energy: -120.279124 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.410123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628192 (E_RNA) where: Base-Base interactions energy: -449.642 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.002 local terms energy: -164.983732 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.289209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656022 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.414946 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -599.094565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406110 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.000 local terms energy: -159.764635 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.247 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -600.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255756 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.002 local terms energy: -159.299349 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -569.324521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069025 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.004 local terms energy: -157.552565 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.781 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -540.526496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343849 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.542 local terms energy: -144.107656 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -564.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738282 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.003 local terms energy: -153.948523 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.553 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -514.209519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613997 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -142.621 Base-Backbone interact. energy: 1.102 local terms energy: -132.166851 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -530.711040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222478 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.712 local terms energy: -134.978815 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -483.352378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.552048 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.403 local terms energy: -117.383210 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468186 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.000 local terms energy: -174.786940 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -596.364667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578385 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.000 local terms energy: -160.452622 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -599.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426091 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.001 local terms energy: -155.937971 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -588.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028689 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -158.121490 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -579.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722803 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.002 local terms energy: -156.938392 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.378 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: 115 Temperature: 1.150000 Total energy: -556.906667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390419 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.637 local terms energy: -139.821721 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -521.267064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.267064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686556 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.754 local terms energy: -130.744467 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -531.306155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196092 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.415 local terms energy: -137.879640 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -499.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.085344 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -132.133 Base-Backbone interact. energy: 0.076 local terms energy: -121.924781 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -38.534 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -479.911857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442492 (E_RNA) where: Base-Base interactions energy: -348.601 where: short stacking energy: -134.779 Base-Backbone interact. energy: 3.309 local terms energy: -136.150342 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.145794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.293837 (E_RNA) where: Base-Base interactions energy: -451.786 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.003 local terms energy: -158.504869 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -588.752383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033620 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.217 local terms energy: -151.831549 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649059 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -154.008337 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.592654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820453 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -165.888 Base-Backbone interact. energy: 0.237 local terms energy: -156.782553 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.463 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: 116 Temperature: 1.100000 Total energy: -561.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106586 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.183 local terms energy: -136.440321 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -581.536860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025869 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.158 local terms energy: -155.408284 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -550.514729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696900 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.773 local terms energy: -143.732470 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -43.769 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -506.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.162120 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -144.870 Base-Backbone interact. energy: 8.691 local terms energy: -128.811478 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -495.567633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.417754 (E_RNA) where: Base-Base interactions energy: -356.948 where: short stacking energy: -127.384 Base-Backbone interact. energy: -0.581 local terms energy: -138.888223 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.361 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: 116 Temperature: 1.350000 Total energy: -469.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.386622 (E_RNA) where: Base-Base interactions energy: -351.359 where: short stacking energy: -131.245 Base-Backbone interact. energy: 0.699 local terms energy: -120.726698 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -615.753763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.753763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.077249 (E_RNA) where: Base-Base interactions energy: -454.941 where: short stacking energy: -179.892 Base-Backbone interact. energy: -0.239 local terms energy: -160.897760 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.630 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: 117 Temperature: 0.950000 Total energy: -596.998505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322402 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -164.284 Base-Backbone interact. energy: 0.453 local terms energy: -158.101893 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.809 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.359539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470508 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.124 local terms energy: -144.079453 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -47.886 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -617.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.308924 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.122 local terms energy: -179.279610 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -563.706730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.838552 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.034 local terms energy: -139.727794 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.406 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -572.797589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971352 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.259890 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -558.476814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764899 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.648 local terms energy: -149.056876 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -510.522537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672078 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -140.972 Base-Backbone interact. energy: 2.969 local terms energy: -140.206455 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -487.364708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.674622 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.321 local terms energy: -120.660103 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -468.685831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505384 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.505 local terms energy: -102.257973 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056510 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.000 local terms energy: -163.914247 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.908210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159120 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.292 local terms energy: -163.971256 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553578 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.795775 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.099 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -574.035884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486552 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.144384 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.513 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -588.703209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869921 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.002 local terms energy: -150.220258 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -566.018023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.280226 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.008 local terms energy: -156.305564 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.637 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -526.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371125 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -148.970 Base-Backbone interact. energy: 1.375 local terms energy: -141.019796 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -557.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541602 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -163.531 Base-Backbone interact. energy: -1.185 local terms energy: -133.386011 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -42.822 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -508.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.380149 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.131 local terms energy: -127.597642 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -486.755708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.315950 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.098 local terms energy: -133.012043 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.496800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.496800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668337 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.018 local terms energy: -173.165177 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.915730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950317 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.001 local terms energy: -157.862590 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260541 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -165.521826 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.500 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -588.755695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869155 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.011 local terms energy: -156.345943 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.152557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391390 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.413 local terms energy: -143.984337 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -575.787758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058862 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.042 local terms energy: -146.143457 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.816 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: 119 Temperature: 1.200000 Total energy: -520.241604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562133 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.960 local terms energy: -127.228122 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -548.482053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726111 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.234 local terms energy: -146.151048 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -44.631 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: 119 Temperature: 1.300000 Total energy: -500.842003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.207922 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -138.065 Base-Backbone interact. energy: 0.062 local terms energy: -125.096635 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -488.525614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.525614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303142 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.578 local terms energy: -126.141216 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.465386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.778170 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.042 local terms energy: -162.992036 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -607.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286133 (E_RNA) where: Base-Base interactions energy: -452.155 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.002 local terms energy: -157.199710 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.929230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168501 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -162.931403 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -52.747 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -588.709895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739869 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.006 local terms energy: -155.890096 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.453 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -575.643888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906095 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.007 local terms energy: -143.640505 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.090 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -565.259185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565862 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.002 local terms energy: -149.305822 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -556.509746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083682 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -158.340 Base-Backbone interact. energy: -1.270 local terms energy: -147.676480 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -498.515031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420640 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.957 local terms energy: -134.442289 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.576 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: 120 Temperature: 1.300000 Total energy: -505.869333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402577 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -137.226 Base-Backbone interact. energy: 3.790 local terms energy: -128.112013 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -40.110 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -467.670027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.670027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445173 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.381 local terms energy: -114.021921 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.986822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033454 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -162.494239 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.937 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.465162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507698 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.002 local terms energy: -157.148884 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -602.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.196143 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.000 local terms energy: -162.739312 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -587.581681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.581681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841995 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.003 local terms energy: -157.306005 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.680 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: 121 Temperature: 1.100000 Total energy: -582.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609158 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.011 local terms energy: -151.242447 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.079 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: 121 Temperature: 1.150000 Total energy: -570.763338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317280 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.002 local terms energy: -151.007785 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -546.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622446 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.300 local terms energy: -139.852746 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.557 (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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -518.795543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.564190 (E_RNA) where: Base-Base interactions energy: -382.586 where: short stacking energy: -134.468 Base-Backbone interact. energy: -2.096 local terms energy: -134.881739 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -491.709472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481884 (E_RNA) where: Base-Base interactions energy: -368.240 where: short stacking energy: -135.108 Base-Backbone interact. energy: 3.731 local terms energy: -127.972960 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -450.472408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310887 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.173 local terms energy: -115.808903 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -608.525782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590375 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.711599 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.962234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049241 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.000 local terms energy: -159.229737 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -51.376 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -602.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622429 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.002 local terms energy: -168.205409 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -588.841868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212040 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.471757 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -584.649405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073679 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.030 local terms energy: -157.523078 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -585.313055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711171 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.125 local terms energy: -155.760701 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -539.572260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.261376 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.604 local terms energy: -138.303960 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -545.660289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782022 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.338 local terms energy: -137.690719 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -482.222175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.222175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.384382 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -136.647 Base-Backbone interact. energy: 1.486 local terms energy: -133.918524 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -475.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.489026 (E_RNA) where: Base-Base interactions energy: -352.395 where: short stacking energy: -128.688 Base-Backbone interact. energy: 2.865 local terms energy: -127.959754 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -35.022 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912718 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.002 local terms energy: -165.431935 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.994113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146981 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.009 local terms energy: -158.817812 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.039551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095311 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.011 local terms energy: -153.371848 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.480503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709797 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.011 local terms energy: -158.969440 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -577.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083586 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.290 local terms energy: -156.764396 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -586.222300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.575179 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.002 local terms energy: -156.934370 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -525.945211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.945211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452961 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -149.195 Base-Backbone interact. energy: 1.728 local terms energy: -135.536568 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -538.778045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917578 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.140 local terms energy: -137.720876 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.634 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -496.478129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378683 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.272 local terms energy: -121.046673 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.174 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -498.500630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548266 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -138.457 Base-Backbone interact. energy: 2.127 local terms energy: -129.895987 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -34.887 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -604.918535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086186 (E_RNA) where: Base-Base interactions energy: -446.696 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.007 local terms energy: -158.382978 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -607.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027968 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -171.315726 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -52.275 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.881590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130523 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -167.515 Base-Backbone interact. energy: 0.465 local terms energy: -161.943361 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.300 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -585.541688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633684 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.039 local terms energy: -158.758482 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -582.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694699 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.127 local terms energy: -153.439248 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -574.858888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350479 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.825503 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -537.753906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.753906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592173 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -147.937 Base-Backbone interact. energy: 0.045 local terms energy: -143.518646 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -534.351407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.958338 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -144.402 Base-Backbone interact. energy: -1.842 local terms energy: -139.921178 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -472.964017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.964017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.056683 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -127.818 Base-Backbone interact. energy: 0.850 local terms energy: -112.855216 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -491.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451959 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.858 local terms energy: -124.644019 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.423711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.479387 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.042 local terms energy: -164.015228 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.014 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.027710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087314 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.002 local terms energy: -164.982763 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.428 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: 125 Temperature: 1.000000 Total energy: -594.687778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.687778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.969212 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.170 local terms energy: -161.416951 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.779944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105022 (E_RNA) where: Base-Base interactions energy: -446.602 where: short stacking energy: -172.969 Base-Backbone interact. energy: 0.292 local terms energy: -145.310675 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.221338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.221338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512129 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.041 local terms energy: -152.043206 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -590.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058781 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.001 local terms energy: -154.213565 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -542.058802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.058802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710872 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -159.198 Base-Backbone interact. energy: 0.939 local terms energy: -135.093476 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.163 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -543.911039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.600709 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -151.884 Base-Backbone interact. energy: -1.059 local terms energy: -132.201682 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -43.048 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -497.995070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.717565 (E_RNA) where: Base-Base interactions energy: -366.735 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.193 local terms energy: -134.789369 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 3.722 (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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -487.099337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926093 (E_RNA) where: Base-Base interactions energy: -363.079 where: short stacking energy: -131.952 Base-Backbone interact. energy: 2.185 local terms energy: -127.031817 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.913124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181685 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.980207 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.692 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.019593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739071 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.161 local terms energy: -163.310522 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -52.187 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -607.258307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.460382 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -177.604 Base-Backbone interact. energy: -0.041 local terms energy: -161.507256 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.350798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909535 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.000 local terms energy: -155.445472 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.946 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -582.126090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426309 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.280 local terms energy: -154.383202 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -580.938656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410729 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.001 local terms energy: -161.641352 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.133 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -543.343319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822492 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.630 local terms energy: -130.094076 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -525.092355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870514 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.251 local terms energy: -126.751346 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -487.960671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.960671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553090 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.235 local terms energy: -136.304961 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -461.879920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.879920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.888882 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -131.175 Base-Backbone interact. energy: -1.255 local terms energy: -118.109305 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -8.542 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -600.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170219 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.006 local terms energy: -157.642507 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -602.738485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885152 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.004 local terms energy: -157.028513 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -598.050373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403887 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.515826 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -601.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726947 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.280 local terms energy: -167.028066 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -590.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487290 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.866302 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.332 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -585.078046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484675 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.004 local terms energy: -158.445528 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -539.116576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638377 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -152.005 Base-Backbone interact. energy: 0.037 local terms energy: -132.481496 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -519.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852634 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -141.662 Base-Backbone interact. energy: 1.574 local terms energy: -134.225271 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -39.853 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -471.317246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957158 (E_RNA) where: Base-Base interactions energy: -350.311 where: short stacking energy: -130.324 Base-Backbone interact. energy: 1.337 local terms energy: -124.983167 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.029 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -500.956513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.480698 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.916 local terms energy: -135.543931 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.706425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911654 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.000 local terms energy: -172.720570 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.555 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: 128 Temperature: 0.950000 Total energy: -591.400528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601541 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.002 local terms energy: -147.123693 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -47.273 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: 128 Temperature: 1.000000 Total energy: -600.413488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498627 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.003 local terms energy: -165.944375 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.657 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: 128 Temperature: 1.050000 Total energy: -598.006452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268671 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.003 local terms energy: -161.888645 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -581.441335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602330 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -167.135 Base-Backbone interact. energy: 1.654 local terms energy: -152.038565 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.966084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293282 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.000 local terms energy: -159.976811 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -529.905149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.905149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254400 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -150.683 Base-Backbone interact. energy: 1.632 local terms energy: -136.214045 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -535.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.069042 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.857 local terms energy: -126.951447 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -43.613 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -494.260138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541371 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -146.997 Base-Backbone interact. energy: 2.224 local terms energy: -133.523421 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -472.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173311 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.325 local terms energy: -126.901579 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -614.999214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.999214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043958 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.002 local terms energy: -169.953339 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -612.487311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759962 (E_RNA) where: Base-Base interactions energy: -453.091 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.002 local terms energy: -160.472348 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -597.518402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717176 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.002 local terms energy: -158.334001 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -595.129492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271528 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.002 local terms energy: -152.611776 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -51.006 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -597.620287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900208 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.000 local terms energy: -165.854467 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.658 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: 129 Temperature: 1.150000 Total energy: -538.006142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571519 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.455 local terms energy: -141.195150 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -578.242800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434956 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.440861 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -538.072189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.072189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557586 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.394 local terms energy: -139.479069 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -45.439 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -480.349682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.732321 (E_RNA) where: Base-Base interactions energy: -357.630 where: short stacking energy: -130.847 Base-Backbone interact. energy: -1.091 local terms energy: -123.011521 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -475.429303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.705987 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.170 local terms energy: -104.569558 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -611.473630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721458 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.002 local terms energy: -158.819743 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.692438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837869 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.003 local terms energy: -160.106578 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671646 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.003 local terms energy: -158.152979 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -579.445136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626850 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.005 local terms energy: -143.646731 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -548.264449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752292 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -148.797 Base-Backbone interact. energy: 2.262 local terms energy: -140.560251 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -38.272 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -583.067191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.171231 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -150.651952 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.189 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: 130 Temperature: 1.200000 Total energy: -574.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017889 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -151.901516 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.082 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -549.549982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686570 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -156.123 Base-Backbone interact. energy: -2.291 local terms energy: -131.194330 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -477.580514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.580514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.953100 (E_RNA) where: Base-Base interactions energy: -349.897 where: short stacking energy: -125.293 Base-Backbone interact. energy: 0.032 local terms energy: -129.088442 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 1.373 (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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -471.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468678 (E_RNA) where: Base-Base interactions energy: -353.815 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.292 local terms energy: -123.354553 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -601.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195310 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.005 local terms energy: -163.579283 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.222453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565306 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.000 local terms energy: -157.145845 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -599.120691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316813 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.002 local terms energy: -160.722293 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.928753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093446 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -154.678416 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -533.308494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748801 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.124 local terms energy: -151.277377 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -578.336465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421622 (E_RNA) where: Base-Base interactions energy: -417.845 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.004 local terms energy: -160.675161 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -587.610494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786104 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.003 local terms energy: -158.836116 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -560.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869419 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.909 local terms energy: -147.647351 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.295 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -482.965265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.965265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.773666 (E_RNA) where: Base-Base interactions energy: -368.306 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.243 local terms energy: -115.225034 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -34.198 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -504.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788218 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.026 local terms energy: -136.802884 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -602.097852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278845 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -169.388 Base-Backbone interact. energy: 0.452 local terms energy: -161.640218 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -598.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077421 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -166.948086 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -605.754334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933908 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.003 local terms energy: -171.926330 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -586.655537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874812 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -157.249637 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -592.650914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809852 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.239 local terms energy: -160.368777 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -526.352904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.352904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.887838 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -148.994 Base-Backbone interact. energy: 2.569 local terms energy: -130.965178 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -586.350223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937343 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.038 local terms energy: -158.966296 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -550.693454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965911 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.511 local terms energy: -141.798393 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.213842 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.123 local terms energy: -129.042503 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -476.006108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.006108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.539811 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -132.792 Base-Backbone interact. energy: 2.819 local terms energy: -124.130418 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.325609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585036 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -169.935672 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.666313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831753 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.004 local terms energy: -157.616621 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.373051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878423 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.004 local terms energy: -170.816386 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.235310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379965 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.000 local terms energy: -160.206715 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.408372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752488 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -154.844137 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.893 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.075574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821543 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.001 local terms energy: -150.119745 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.679 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -528.096949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.096949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588944 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -146.813 Base-Backbone interact. energy: 2.394 local terms energy: -138.957223 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.395 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: 133 Temperature: 1.250000 Total energy: -553.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847118 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.464 local terms energy: -133.661319 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -486.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.571337 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -144.945 Base-Backbone interact. energy: 2.123 local terms energy: -116.009208 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -485.712776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.822831 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.742 local terms energy: -141.728219 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -609.915096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.915096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043767 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -172.181347 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.338254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443345 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.004 local terms energy: -158.037112 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -602.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.913403 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.000 local terms energy: -161.991148 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.330279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387472 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.116285 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -579.923610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094731 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.000 local terms energy: -151.042057 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -578.187064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512338 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.001 local terms energy: -148.479921 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -552.548770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060753 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.148 local terms energy: -138.085466 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -44.540 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -523.120493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304669 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -137.514 Base-Backbone interact. energy: 1.081 local terms energy: -150.742083 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.184 (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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454471 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.498 local terms energy: -132.658249 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -38.350 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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -479.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890228 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.339 local terms energy: -126.520618 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.186014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381385 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.003 local terms energy: -163.301146 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.446538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869374 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.000 local terms energy: -164.958460 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -595.031199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282236 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.002 local terms energy: -162.502321 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -579.400636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777461 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.122 local terms energy: -148.059088 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.766 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -589.304573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803365 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.041 local terms energy: -166.582665 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -556.648556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407521 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.165 local terms energy: -144.969328 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -575.403469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659951 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -156.900706 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -516.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836058 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.184 local terms energy: -137.180863 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -506.861074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.230154 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.289 local terms energy: -122.228327 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -471.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.737722 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -127.244 Base-Backbone interact. energy: 1.577 local terms energy: -127.248940 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.432 (S_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: 136 Temperature: 0.900000 Total energy: -605.925204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012359 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.010 local terms energy: -158.725683 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.151873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359934 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.004 local terms energy: -159.340671 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.870 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -591.930693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175489 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -168.802 Base-Backbone interact. energy: 0.778 local terms energy: -158.471038 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -590.400718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442188 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.001 local terms energy: -159.904361 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.104 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: 136 Temperature: 1.100000 Total energy: -581.699254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039146 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.131 local terms energy: -154.353501 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.232 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -559.133894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321216 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -159.183 Base-Backbone interact. energy: -1.171 local terms energy: -136.978393 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -569.056198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.056198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235917 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.001 local terms energy: -142.491892 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -50.314 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: 136 Temperature: 1.250000 Total energy: -534.799218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345694 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -146.841 Base-Backbone interact. energy: 0.530 local terms energy: -137.154105 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.138 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -478.964319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787217 (E_RNA) where: Base-Base interactions energy: -355.660 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.409 local terms energy: -124.717662 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -36.218 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -488.719428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547584 (E_RNA) where: Base-Base interactions energy: -368.718 where: short stacking energy: -124.992 Base-Backbone interact. energy: 0.725 local terms energy: -124.554434 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.852154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917396 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.002 local terms energy: -165.603820 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -594.043020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483139 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.009 local terms energy: -156.173998 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -600.355587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424179 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -159.290050 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.069 (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: 137 Temperature: 1.050000 Total energy: -588.779119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841962 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.639604 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.846 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -596.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169201 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.012 local terms energy: -164.889641 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -551.920277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150033 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.468 local terms energy: -147.695797 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -575.871990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.871990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040976 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.000 local terms energy: -162.239319 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -517.591461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290697 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -142.951 Base-Backbone interact. energy: 0.165 local terms energy: -136.200921 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -474.585706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.107325 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.155 local terms energy: -111.689010 where: bonds (distance) C4'-P energy: -8.793 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.765 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -493.415914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279200 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -131.211 Base-Backbone interact. energy: -1.074 local terms energy: -130.958975 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -614.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262470 (E_RNA) where: Base-Base interactions energy: -453.365 where: short stacking energy: -178.507 Base-Backbone interact. energy: -0.083 local terms energy: -160.982820 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.709569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893931 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.003 local terms energy: -160.857637 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -589.758776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128413 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.281 local terms energy: -162.320420 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.711581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442967 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.123 local terms energy: -159.176580 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -557.273523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576716 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.192 local terms energy: -148.301758 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -578.873322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382509 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.002 local terms energy: -144.908290 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -572.021598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454749 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.591 local terms energy: -147.450557 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -515.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065043 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -144.761 Base-Backbone interact. energy: 0.635 local terms energy: -126.033793 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.806 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -491.368472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954814 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -130.305 Base-Backbone interact. energy: -1.208 local terms energy: -112.397317 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -470.045909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.045909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717737 (E_RNA) where: Base-Base interactions energy: -342.622 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.858 local terms energy: -129.237580 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -610.618441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.118032 (E_RNA) where: Base-Base interactions energy: -445.949 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.167603 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -597.098776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293888 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.002 local terms energy: -162.750256 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -602.938205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430390 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.042 local terms energy: -163.848333 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -597.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414736 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.012 local terms energy: -154.670078 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -558.465983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015207 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.198 local terms energy: -146.574756 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -44.313 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -571.343558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475249 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.002 local terms energy: -145.034226 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -566.397034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242103 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.010 local terms energy: -150.972235 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.867 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -514.978868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794286 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -142.446 Base-Backbone interact. energy: 2.638 local terms energy: -132.549791 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 4.815 (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: 139 Temperature: 1.300000 Total energy: -503.862985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.862985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221268 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -137.530 Base-Backbone interact. energy: 0.274 local terms energy: -132.866585 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -462.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.878355 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -125.959 Base-Backbone interact. energy: 3.166 local terms energy: -116.479375 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 5.679 (S_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: 140 Temperature: 0.900000 Total energy: -614.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748012 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.010 local terms energy: -170.198950 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -607.473620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.473620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824278 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.253 local terms energy: -167.387644 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -602.578816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827180 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.002 local terms energy: -162.480608 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.848817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293623 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.008 local terms energy: -165.325173 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -572.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820347 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.008 local terms energy: -148.632287 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.131 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.763002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132415 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.196 local terms energy: -144.842948 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -536.060133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834990 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -154.441 Base-Backbone interact. energy: 5.300 local terms energy: -137.922406 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -563.634824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058721 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -154.172794 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -474.933361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.933361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048161 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -139.414 Base-Backbone interact. energy: 1.115 local terms energy: -121.097275 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -476.198872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.937541 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.564 local terms energy: -115.595901 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.384385 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.001 local terms energy: -165.444804 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.902811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975479 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.001 local terms energy: -164.600788 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -602.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289192 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.001 local terms energy: -160.132196 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -590.059481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302416 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.003 local terms energy: -155.343310 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -574.620068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088844 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.043 local terms energy: -142.643999 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -544.387321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687995 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -148.271 Base-Backbone interact. energy: 0.747 local terms energy: -146.837632 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -40.688 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -540.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499683 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.375 local terms energy: -131.093195 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -564.735032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088376 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.004 local terms energy: -151.744897 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -488.742193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704448 (E_RNA) where: Base-Base interactions energy: -376.834 where: short stacking energy: -136.116 Base-Backbone interact. energy: 3.677 local terms energy: -116.547557 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -34.803 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -492.767854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.767854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.683835 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -139.323 Base-Backbone interact. energy: 0.706 local terms energy: -129.530303 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.353566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567936 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -169.929727 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -609.046288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.178819 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.045 local terms energy: -162.731758 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.133 (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: 142 Temperature: 1.000000 Total energy: -599.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341887 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.000 local terms energy: -160.881289 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -594.485764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616572 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.000 local terms energy: -161.273358 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -579.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563285 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.002 local terms energy: -155.870716 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590856 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -153.951 Base-Backbone interact. energy: 0.406 local terms energy: -139.524002 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -554.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848316 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.001 local terms energy: -145.449835 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -529.595017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.874804 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.620 local terms energy: -139.860673 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -481.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.048988 (E_RNA) where: Base-Base interactions energy: -363.560 where: short stacking energy: -126.256 Base-Backbone interact. energy: -0.480 local terms energy: -121.008941 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -480.498592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.067215 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.666 local terms energy: -127.546281 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -611.795458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.795458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950565 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.000 local terms energy: -164.995434 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035689 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -169.394 Base-Backbone interact. energy: 2.555 local terms energy: -160.707794 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.789195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114345 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.532781 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.534 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: 143 Temperature: 1.050000 Total energy: -582.343503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533297 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.005 local terms energy: -147.807661 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.762 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -583.050064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555590 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.004 local terms energy: -154.370078 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -571.550991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086524 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.000 local terms energy: -160.625497 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -519.857779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.857779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493036 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -145.068 Base-Backbone interact. energy: 2.123 local terms energy: -128.819436 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -508.495624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537139 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -147.653 Base-Backbone interact. energy: 5.276 local terms energy: -117.696156 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -544.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.722429 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -157.401 Base-Backbone interact. energy: 0.558 local terms energy: -136.627780 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -489.605651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.103536 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -140.790 Base-Backbone interact. energy: 1.052 local terms energy: -124.117322 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -615.194685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.441705 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.000 local terms energy: -167.608864 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.423 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: 144 Temperature: 0.950000 Total energy: -608.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087883 (E_RNA) where: Base-Base interactions energy: -450.794 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.292089 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.193 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -596.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718734 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.328442 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -50.364 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104324 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.001 local terms energy: -155.251181 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.064295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151428 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.002 local terms energy: -153.061055 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.600562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750912 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.123 local terms energy: -149.541720 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -520.896077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340091 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -141.782 Base-Backbone interact. energy: 4.707 local terms energy: -129.141977 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -509.809851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239982 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.670 local terms energy: -135.763535 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -39.479 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -545.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.978838 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.930 local terms energy: -140.821099 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -42.428 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -471.064770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.759147 (E_RNA) where: Base-Base interactions energy: -366.900 where: short stacking energy: -137.216 Base-Backbone interact. energy: 0.306 local terms energy: -105.165458 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -615.980265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310511 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.166 local terms energy: -173.034349 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -604.281457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643884 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.001 local terms energy: -163.004246 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759792 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.730604 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.074 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: 145 Temperature: 1.050000 Total energy: -589.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721703 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -156.274741 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.375 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -586.587018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842290 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.028 local terms energy: -159.051881 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -543.442475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.738880 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -150.957 Base-Backbone interact. energy: 0.878 local terms energy: -132.500513 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -574.327646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486700 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.003 local terms energy: -153.637994 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.634 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -543.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846660 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.677 local terms energy: -148.816055 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -509.459144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.364570 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.387 local terms energy: -133.584524 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.993 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -470.983372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.719650 (E_RNA) where: Base-Base interactions energy: -359.054 where: short stacking energy: -130.901 Base-Backbone interact. energy: 0.996 local terms energy: -113.661623 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -31.466 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -615.215710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.215710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.325992 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.042 local terms energy: -169.531086 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159311 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.001 local terms energy: -164.202287 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -594.109368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336362 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.010 local terms energy: -155.864579 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.875981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006464 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.005 local terms energy: -158.527590 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -589.379868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661768 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.828519 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -536.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772370 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -146.226 Base-Backbone interact. energy: 4.248 local terms energy: -144.783698 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -572.232338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536119 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.002 local terms energy: -153.816161 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -546.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150580 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.236 local terms energy: -140.803394 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -517.994629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815726 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -144.555 Base-Backbone interact. energy: 0.676 local terms energy: -137.383025 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -448.220260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.220260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.539266 (E_RNA) where: Base-Base interactions energy: -329.732 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.081 local terms energy: -123.726804 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.513095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748395 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.041 local terms energy: -164.572813 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652219 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.401 local terms energy: -163.714334 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.730767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888004 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.360648 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -51.617 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -597.148648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429182 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -164.704 Base-Backbone interact. energy: 0.076 local terms energy: -164.417059 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -583.765600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004041 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -156.427558 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -558.632913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111619 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.002 local terms energy: -147.505416 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.105 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192337 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -153.662 Base-Backbone interact. energy: 2.322 local terms energy: -129.531635 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -550.024563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515237 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.168 local terms energy: -147.139682 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -519.964865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242782 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -148.568 Base-Backbone interact. energy: -1.999 local terms energy: -142.360877 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -40.451 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -428.325313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.325313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.435780 (E_RNA) where: Base-Base interactions energy: -320.718 where: short stacking energy: -118.024 Base-Backbone interact. energy: 0.831 local terms energy: -111.548918 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.165170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294497 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.002 local terms energy: -172.472142 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -52.289 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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -600.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728071 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.126 local terms energy: -163.263567 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.437 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384547 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.004 local terms energy: -155.935383 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.225180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451779 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.003 local terms energy: -143.000616 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -571.630581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118787 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.042 local terms energy: -152.875227 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.450 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -575.952523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294594 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.008 local terms energy: -145.920693 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -551.927504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317861 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.335 local terms energy: -157.849972 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -505.195040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.195040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.428374 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.062 local terms energy: -113.005253 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.233 (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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -521.881783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884757 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.019 local terms energy: -126.951255 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -432.442463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.442463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.401580 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -121.014 Base-Backbone interact. energy: 2.065 local terms energy: -123.476723 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -610.168895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272736 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -177.288 Base-Backbone interact. energy: -0.001 local terms energy: -163.754987 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.145 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -601.400132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698139 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.123 local terms energy: -171.410843 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.500 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -599.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946386 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.008 local terms energy: -161.495753 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -585.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189347 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.341998 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.546 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.539851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923211 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.124 local terms energy: -151.221662 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.122 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -583.110482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724114 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.913423 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -556.031817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352499 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.198 local terms energy: -146.995461 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -45.888 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -512.682628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083145 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -140.294 Base-Backbone interact. energy: 1.007 local terms energy: -137.852207 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -40.812 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.574640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.574640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579294 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -132.180 Base-Backbone interact. energy: -1.321 local terms energy: -129.690248 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -487.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927721 (E_RNA) where: Base-Base interactions energy: -365.874 where: short stacking energy: -139.556 Base-Backbone interact. energy: 1.858 local terms energy: -123.911970 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.592316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.592316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635500 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.000 local terms energy: -161.300278 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -603.492456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.492456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640173 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.003 local terms energy: -167.694811 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.941349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061912 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.000 local terms energy: -158.133943 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.151184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302739 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.005 local terms energy: -157.245838 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.475559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746726 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -165.064 Base-Backbone interact. energy: 0.373 local terms energy: -151.275408 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.611 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -575.793973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971520 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.001 local terms energy: -158.556637 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -553.770203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473770 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.217 local terms energy: -146.467495 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.952 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -513.498303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169942 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.511 local terms energy: -130.302570 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.352 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -465.955703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.955703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124164 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.038 local terms energy: -123.686566 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 2.168 (S_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: 150 Temperature: 1.350000 Total energy: -495.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875623 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -140.720 Base-Backbone interact. energy: 2.310 local terms energy: -132.562181 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -620.949467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.949467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.993901 (E_RNA) where: Base-Base interactions energy: -454.214 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.004 local terms energy: -166.776334 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.984806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.984806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.031019 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.015 local terms energy: -165.298195 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.916 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: 151 Temperature: 1.000000 Total energy: -596.393342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611424 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.002 local terms energy: -164.998854 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594018 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -167.393 Base-Backbone interact. energy: 0.713 local terms energy: -151.364831 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -49.805 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -580.121174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.121174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349403 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.620625 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -572.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180154 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.000 local terms energy: -142.901118 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -550.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791478 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.808 local terms energy: -134.923190 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -44.605 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -520.358141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.185741 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.215 local terms energy: -137.310228 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -37.291 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -468.526647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.040307 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -132.473 Base-Backbone interact. energy: 4.461 local terms energy: -118.495329 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -495.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302462 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.359 local terms energy: -123.101609 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.428410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835042 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.000 local terms energy: -169.096815 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -601.515367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733846 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.002 local terms energy: -166.131397 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -598.598451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953777 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -169.956 Base-Backbone interact. energy: 0.053 local terms energy: -157.010665 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -597.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309681 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.000 local terms energy: -170.533672 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.591516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955965 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.016 local terms energy: -157.758277 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.474 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -584.585952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773870 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.220 local terms energy: -145.441830 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.129 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -524.636298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082619 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -141.010 Base-Backbone interact. energy: 0.370 local terms energy: -132.138971 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -537.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268038 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.292 local terms energy: -145.378129 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -494.536347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.536347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136853 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.220 local terms energy: -132.087621 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -493.546011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.546011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026638 (E_RNA) where: Base-Base interactions energy: -352.335 where: short stacking energy: -139.098 Base-Backbone interact. energy: 0.309 local terms energy: -143.000352 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.056194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.197862 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.000 local terms energy: -173.798094 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -606.886880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358127 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.000 local terms energy: -168.497339 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -602.524084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701378 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.000 local terms energy: -162.181065 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.641826 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.157 local terms energy: -161.901694 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.085 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.839702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015651 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -156.619700 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -49.841 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -577.828358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140089 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.003 local terms energy: -141.930080 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -534.458595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.926841 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -148.130 Base-Backbone interact. energy: -1.340 local terms energy: -141.818289 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -541.268152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882044 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.101 local terms energy: -137.810285 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -45.473 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -486.714937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.714937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592621 (E_RNA) where: Base-Base interactions energy: -354.125 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.035 local terms energy: -135.099939 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -497.578584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857132 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.145 local terms energy: -126.453421 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.143 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -609.972767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.117422 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -169.195 Base-Backbone interact. energy: 0.190 local terms energy: -169.067173 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -597.097261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454297 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -160.300731 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.567 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: 154 Temperature: 1.000000 Total energy: -596.844564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091701 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.001 local terms energy: -161.428930 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.520964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858342 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.006 local terms energy: -156.673093 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -580.644647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917785 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.040 local terms energy: -152.980962 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.680020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950892 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.939 local terms energy: -155.406488 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.511 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -523.292165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824747 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -148.031 Base-Backbone interact. energy: 1.593 local terms energy: -132.529637 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -555.021313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496041 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.365 local terms energy: -149.196841 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -480.942206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.942206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072097 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.224 local terms energy: -115.661140 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -470.594622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579929 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -134.556 Base-Backbone interact. energy: 0.623 local terms energy: -111.115609 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.872250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401579 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.575 local terms energy: -168.426956 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059532 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.731184 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.703 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -599.803705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979230 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.005 local terms energy: -165.435227 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.077209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320337 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -161.664881 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.044735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416289 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.005 local terms energy: -160.298098 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -567.957007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259875 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.042 local terms energy: -150.813313 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.746573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459901 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -146.651 Base-Backbone interact. energy: 1.184 local terms energy: -131.990559 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -534.033810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442863 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.848 local terms energy: -131.308895 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -490.735994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291342 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.119 local terms energy: -124.326237 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -475.350141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.170317 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.422 local terms energy: -121.960968 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.358685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.358685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.440929 (E_RNA) where: Base-Base interactions energy: -450.910 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.000 local terms energy: -160.530624 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -600.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332015 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.239 local terms energy: -161.412326 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -601.991335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096192 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.696247 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -582.245489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822267 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.002 local terms energy: -158.003517 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -577.375739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481473 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -150.407386 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -563.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285890 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.157 local terms energy: -140.981277 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -541.135058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.135058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338761 (E_RNA) where: Base-Base interactions energy: -397.378 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.400 local terms energy: -143.560975 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.068 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -513.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423357 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.523 local terms energy: -145.434761 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -38.799 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -489.689721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896638 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -133.649 Base-Backbone interact. energy: -1.360 local terms energy: -140.642575 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 8.207 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -484.180059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623938 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.119 local terms energy: -128.423008 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.852960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140116 (E_RNA) where: Base-Base interactions energy: -448.020 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.118364 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.879 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -599.752758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927925 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.778614 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.499657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633802 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.002 local terms energy: -159.462775 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.430 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: 157 Temperature: 1.050000 Total energy: -582.266635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342689 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.042 local terms energy: -150.653187 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -576.660529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463831 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -159.432 Base-Backbone interact. energy: 0.263 local terms energy: -160.148795 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.893 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.950617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274229 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.506 local terms energy: -147.557366 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -45.953 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -570.802543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340874 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.004 local terms energy: -150.710207 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -486.258897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.258897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243028 (E_RNA) where: Base-Base interactions energy: -368.915 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.081 local terms energy: -121.692338 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -492.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174097 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.781 local terms energy: -131.210938 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -477.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.060184 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.279 local terms energy: -122.397016 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.773580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070152 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.014 local terms energy: -163.046110 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.297 (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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -601.034825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071710 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.006 local terms energy: -163.849643 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -602.838634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969945 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -171.063 Base-Backbone interact. energy: 0.557 local terms energy: -166.525531 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -592.849899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267745 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -156.840916 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -554.922663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545330 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.348 local terms energy: -140.830996 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -574.338644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566220 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -146.848551 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -561.568582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217785 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.002 local terms energy: -152.469320 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.016 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -489.929886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035061 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -136.034 Base-Backbone interact. energy: 0.050 local terms energy: -136.837821 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.048319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908032 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.174 local terms energy: -125.365609 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. 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: -501.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758553 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -143.007 Base-Backbone interact. energy: 3.031 local terms energy: -122.351757 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.712 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172940 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.016 local terms energy: -158.788718 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.659 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -611.149661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305889 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.602817 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613295 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -157.913421 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.775615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898137 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.127 local terms energy: -152.895711 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -555.023249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382919 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.362 local terms energy: -149.552827 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -42.308 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -574.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553318 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.003 local terms energy: -152.477527 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.513 (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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.873221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226606 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.006 local terms energy: -146.590550 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -489.804838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551881 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.256 local terms energy: -120.648755 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 4.747 (S_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: 159 Temperature: 1.300000 Total energy: -490.537298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.537202 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.087 local terms energy: -122.156716 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -38.174 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -494.723725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.723725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.890135 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.074 local terms energy: -129.146498 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328982 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.003 local terms energy: -157.510928 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.820 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.621923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773986 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -168.763 Base-Backbone interact. energy: 0.827 local terms energy: -161.220379 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -592.192642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406474 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.478766 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.934 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -597.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935500 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.042 local terms energy: -159.954546 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -52.057 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -575.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925321 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.002 local terms energy: -148.461625 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -534.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771644 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.426 local terms energy: -124.996782 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -565.369180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414100 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.004 local terms energy: -134.893736 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -479.269255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.269255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.907458 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -131.105 Base-Backbone interact. energy: -1.203 local terms energy: -120.870674 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -482.795672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.795672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.363628 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.690 local terms energy: -138.617657 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -492.546023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.303243 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.342 local terms energy: -110.309288 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -608.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368422 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.122 local terms energy: -162.110010 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -593.742642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864591 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.004 local terms energy: -154.464876 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.223 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.191087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359163 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.002 local terms energy: -160.029504 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.174 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.472206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100135 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.000 local terms energy: -163.832160 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -591.603256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895469 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.002 local terms energy: -152.197951 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -566.634730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838409 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.067 local terms energy: -141.647588 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -536.027730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138053 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.044 local terms energy: -132.690915 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -485.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917480 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.208 local terms energy: -128.926078 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -482.070633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.227965 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -138.661 Base-Backbone interact. energy: 1.098 local terms energy: -128.610196 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -508.183471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970491 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -141.483 Base-Backbone interact. energy: 0.995 local terms energy: -132.051998 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.507 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: 162 Temperature: 0.900000 Total energy: -610.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648683 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.003 local terms energy: -173.135094 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -51.808 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.628885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.748580 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.003 local terms energy: -146.662056 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -600.540708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603559 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.002 local terms energy: -161.589661 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -583.944826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241244 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.014 local terms energy: -157.368987 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -577.899579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232878 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.002 local terms energy: -144.347040 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -578.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485184 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -148.274564 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -542.591789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345075 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.069 local terms energy: -139.696978 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -492.297150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.297150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259996 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.077 local terms energy: -125.645440 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -491.940423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090504 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -139.181 Base-Backbone interact. energy: 2.403 local terms energy: -119.160386 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -473.794618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819490 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -139.480 Base-Backbone interact. energy: 0.548 local terms energy: -116.098970 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.336 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -614.202774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.202774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258705 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.002 local terms energy: -168.884858 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.315 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -614.414233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.414233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.673943 (E_RNA) where: Base-Base interactions energy: -450.074 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.001 local terms energy: -165.378808 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -588.755953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.956597 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.012 local terms energy: -160.536489 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.133 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.786498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917064 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -158.644943 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -599.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771898 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.001 local terms energy: -153.019561 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.265 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -578.928322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287206 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.000 local terms energy: -153.302273 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -534.602382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.602382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879427 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.006 local terms energy: -141.562127 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -499.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.019897 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -136.728 Base-Backbone interact. energy: 0.313 local terms energy: -136.961151 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -513.043256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.043256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876755 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -142.589 Base-Backbone interact. energy: 0.336 local terms energy: -129.570207 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -41.013 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -468.640403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810859 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.506 local terms energy: -114.300984 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -615.045171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.045171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147642 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.003 local terms energy: -169.175624 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.973234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069458 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.122 local terms energy: -156.887959 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -52.024 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -589.179388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340323 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.003 local terms energy: -153.482015 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.424 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -595.497874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128542 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.010 local terms energy: -171.216561 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.091103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.563104 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -151.131900 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -559.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637679 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.077 local terms energy: -146.879549 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -495.263626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903820 (E_RNA) where: Base-Base interactions energy: -362.658 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.269 local terms energy: -134.976744 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -35.993 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -534.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785210 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.028 local terms energy: -145.166991 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -504.786871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.786871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346440 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.182 local terms energy: -132.054887 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.193 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -459.938083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896520 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.374 local terms energy: -115.005066 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.082 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -614.667917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808661 (E_RNA) where: Base-Base interactions energy: -454.944 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.005 local terms energy: -161.069382 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955528 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.082 local terms energy: -161.319255 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.189 (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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.195438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369278 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.005 local terms energy: -157.712547 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.910 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: 165 Temperature: 1.050000 Total energy: -590.748421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004546 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.156 local terms energy: -147.821000 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.385 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: 165 Temperature: 1.100000 Total energy: -580.953829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294569 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.055 local terms energy: -146.615248 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -569.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111687 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.043 local terms energy: -145.591484 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -503.347246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.347246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916527 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -138.783 Base-Backbone interact. energy: 3.069 local terms energy: -135.068896 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -532.733942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199617 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.114 local terms energy: -138.845349 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -501.822286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.822286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.926888 (E_RNA) where: Base-Base interactions energy: -372.389 where: short stacking energy: -135.209 Base-Backbone interact. energy: 0.499 local terms energy: -131.036359 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -447.827752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.838613 (E_RNA) where: Base-Base interactions energy: -346.200 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.364 local terms energy: -104.274729 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -600.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570307 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.000 local terms energy: -159.885221 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.719050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.928067 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.003 local terms energy: -157.177439 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181054 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.001 local terms energy: -154.239178 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.965752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174626 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -157.971931 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555179 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.010 local terms energy: -152.010128 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -585.595470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825280 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.007 local terms energy: -153.107380 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -534.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411944 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.063 local terms energy: -129.690849 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -500.867212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.614536 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.284 local terms energy: -124.311420 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -487.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321297 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -134.941 Base-Backbone interact. energy: 0.260 local terms energy: -110.435902 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -37.502 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -440.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.838164 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.135 local terms energy: -135.777780 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 12.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056140 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.002 local terms energy: -166.192732 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -600.305391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732784 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.005 local terms energy: -160.838375 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.599 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.804903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476315 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -160.461376 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.383680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619073 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.078 local terms energy: -149.755065 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.275 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -581.822295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992164 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.000 local terms energy: -154.560677 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -565.051678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414840 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -135.714610 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.070 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -552.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852271 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.001 local terms energy: -153.929002 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -516.988680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920103 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -142.515 Base-Backbone interact. energy: 1.307 local terms energy: -142.170769 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -495.276895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925654 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.146 local terms energy: -130.177125 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -413.888835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.888835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.921797 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.570 local terms energy: -115.403734 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.656453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868110 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -175.627 Base-Backbone interact. energy: 0.142 local terms energy: -162.697721 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.823 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: 168 Temperature: 0.950000 Total energy: -598.442759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669474 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -162.362816 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -587.475610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612216 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.158 local terms energy: -149.320437 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -593.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011321 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.004 local terms energy: -164.190731 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -584.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822955 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.002 local terms energy: -162.482375 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -578.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237764 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.048 local terms energy: -157.247394 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.327 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.654212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759384 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.070 local terms energy: -145.204636 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -483.545094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.683824 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -136.908 Base-Backbone interact. energy: 4.628 local terms energy: -126.761602 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -496.341371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963814 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -139.142 Base-Backbone interact. energy: 2.680 local terms energy: -129.048316 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.622 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -464.020137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.170011 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -132.016 Base-Backbone interact. energy: -1.030 local terms energy: -118.210602 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 6.150 (S_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: 169 Temperature: 0.900000 Total energy: -607.499243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095220 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.001 local terms energy: -169.471865 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.609 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.977163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051202 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.125 local terms energy: -154.556536 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801735 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.004 local terms energy: -164.071200 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815929 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -160.559364 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.978434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061576 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.002 local terms energy: -152.747687 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -578.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496646 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.017 local terms energy: -160.427669 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -581.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054810 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.005 local terms energy: -142.389632 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -47.739 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: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -513.815444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.815444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414842 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.946 local terms energy: -126.928349 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -500.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701489 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.528 local terms energy: -150.250074 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -483.760001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.760001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361389 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -141.100 Base-Backbone interact. energy: -1.075 local terms energy: -124.234490 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 7.601 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.464912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.704086 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.122 local terms energy: -157.238897 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.844396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957920 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.006 local terms energy: -158.710465 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -602.496327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718283 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.000 local terms energy: -168.154494 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -580.324565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825705 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.295 local terms energy: -151.052084 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.843 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -589.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654414 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.381 local terms energy: -159.387599 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -570.224044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378380 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.003 local terms energy: -146.554006 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.711176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948688 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.001 local terms energy: -151.032731 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.015 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.475214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.959907 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.086 local terms energy: -132.288505 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -506.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062020 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.182 local terms energy: -121.736854 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -488.656738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.656738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060018 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -140.048 Base-Backbone interact. energy: 1.800 local terms energy: -112.388509 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -618.946432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.946432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.065583 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.044 local terms energy: -176.091647 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.073196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232240 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.002 local terms energy: -162.587570 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.500 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -596.264652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400950 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.002 local terms energy: -163.215446 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -50.613 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -598.535834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816295 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.001 local terms energy: -153.952109 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.956 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: 171 Temperature: 1.100000 Total energy: -581.714898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185877 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.008 local terms energy: -158.319999 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -571.020437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110634 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.008 local terms energy: -142.395227 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.505 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -574.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937254 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.028 local terms energy: -155.815886 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.631 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -520.676834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.676834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.136812 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.016 local terms energy: -132.903184 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.460 (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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -480.463792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.463792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.394163 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -126.686 Base-Backbone interact. energy: 1.438 local terms energy: -138.985632 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 2.930 (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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -477.842065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.008593 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -126.937 Base-Backbone interact. energy: 1.288 local terms energy: -126.089068 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -611.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895746 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.004 local terms energy: -166.730290 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.490169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541827 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -166.962 Base-Backbone interact. energy: 0.906 local terms energy: -163.284502 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.405 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -597.691054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744042 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.748138 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -585.581661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778826 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.006 local terms energy: -154.230403 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -575.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724987 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.004 local terms energy: -160.663045 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.723 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -572.426977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580305 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.000 local terms energy: -137.443473 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.789 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -554.020617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.296442 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.007 local terms energy: -138.422809 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -545.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.438675 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.324 local terms energy: -145.762850 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -492.684255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.684255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.535270 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -135.605 Base-Backbone interact. energy: 4.857 local terms energy: -131.371491 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -41.523 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -494.216813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822805 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -132.006 Base-Backbone interact. energy: 4.128 local terms energy: -133.844629 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.606 (S_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: -610.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185759 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.123 local terms energy: -159.891991 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.011934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.011934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288511 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.002 local terms energy: -161.599502 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -611.194380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.194380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530714 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.000 local terms energy: -163.342194 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -589.561365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772663 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -154.279720 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -585.951150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008091 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.000 local terms energy: -158.100252 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -570.925423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290626 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -142.714415 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -564.750253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370114 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.518 local terms energy: -147.229547 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -553.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327046 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.533 local terms energy: -140.135715 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.456 (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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -473.711949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.711949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.913054 (E_RNA) where: Base-Base interactions energy: -362.009 where: short stacking energy: -137.913 Base-Backbone interact. energy: 4.780 local terms energy: -118.684570 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -473.218784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.218784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807487 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.244 local terms energy: -135.671145 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.649870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929239 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -173.128 Base-Backbone interact. energy: 0.598 local terms energy: -162.993173 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -606.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227362 (E_RNA) where: Base-Base interactions energy: -446.697 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -159.529348 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.745293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965102 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.002 local terms energy: -151.701686 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -581.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521596 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.004 local terms energy: -155.575672 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.007 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -581.846942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063007 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.048 local terms energy: -152.466876 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -563.287167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577266 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.157 local terms energy: -137.534238 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.839 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: 174 Temperature: 1.200000 Total energy: -586.806550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.088381 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.715491 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -553.930916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267273 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.018 local terms energy: -136.854958 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -487.626280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.695581 (E_RNA) where: Base-Base interactions energy: -356.763 where: short stacking energy: -131.700 Base-Backbone interact. energy: 0.779 local terms energy: -133.711329 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -492.047782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908304 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -142.494 Base-Backbone interact. energy: 0.304 local terms energy: -122.813990 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.023 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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -602.325593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439315 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.042 local terms energy: -160.479821 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.334120 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.000 local terms energy: -165.536370 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -602.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972260 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.005 local terms energy: -164.342156 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.137128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711439 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.241 local terms energy: -160.462774 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -47.459 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -580.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983051 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.019 local terms energy: -152.089775 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.557 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667846 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.005 local terms energy: -147.895714 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.264 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -562.407620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834009 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -134.206938 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.139 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -549.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137491 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.002 local terms energy: -133.758972 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -501.180842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.998293 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.613 local terms energy: -132.156172 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -498.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.507889 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.344 local terms energy: -130.997372 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.701210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.701210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764539 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.001 local terms energy: -166.495965 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.943633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124442 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.000 local terms energy: -157.999922 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -601.931046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239913 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.992452 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -592.880512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240790 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -162.842662 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584217 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.004 local terms energy: -145.368566 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -579.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204812 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -149.704141 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -561.440603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652414 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -159.069 Base-Backbone interact. energy: 0.275 local terms energy: -141.861836 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -547.468595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872112 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.003 local terms energy: -131.618528 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -482.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216752 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.584 local terms energy: -110.236553 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -38.118 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -474.689413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.689413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.057747 (E_RNA) where: Base-Base interactions energy: -343.435 where: short stacking energy: -126.905 Base-Backbone interact. energy: 0.072 local terms energy: -134.694499 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -35.887 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -615.420632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449232 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -177.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.581123 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.718250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003484 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.167 local terms energy: -161.957984 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.771 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -593.906829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105165 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.242 local terms energy: -150.277664 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -606.223311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612497 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.020 local terms energy: -170.823250 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -569.306724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700360 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.014 local terms energy: -141.528237 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -583.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777844 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.413 local terms energy: -153.854870 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -552.324097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952268 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.013 local terms energy: -139.279063 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -554.196105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743668 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.061 local terms energy: -149.820044 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -504.424135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235449 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -132.444 Base-Backbone interact. energy: -2.526 local terms energy: -134.217351 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -479.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673366 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.414 local terms energy: -121.032012 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.673644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.673644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897388 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -175.450 Base-Backbone interact. energy: -0.001 local terms energy: -163.215289 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.870 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: 178 Temperature: 0.950000 Total energy: -602.129562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610601 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.002 local terms energy: -164.840404 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -590.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684938 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.732091 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -593.146789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347412 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.000 local terms energy: -166.109327 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -593.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072148 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.442955 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -577.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492529 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.040440 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.806 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.037628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293072 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.002 local terms energy: -146.820474 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.460 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -573.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829029 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -143.623871 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -498.892787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.287790 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -136.984 Base-Backbone interact. energy: 2.746 local terms energy: -132.705214 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -38.176 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: 178 Temperature: 1.350000 Total energy: -492.661877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.774135 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -132.615 Base-Backbone interact. energy: 1.066 local terms energy: -132.863855 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.422 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.259036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682664 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.004 local terms energy: -164.658483 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -52.705 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -594.583789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656068 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.024 local terms energy: -154.433818 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -609.295354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602113 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.008 local terms energy: -166.050330 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -592.602796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688852 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -162.121162 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.164 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.148892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355254 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.654748 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -569.214274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381201 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.050 local terms energy: -139.879587 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -46.765 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -574.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559624 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.002 local terms energy: -146.375480 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -49.460 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -578.177942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809424 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -163.511 Base-Backbone interact. energy: 0.397 local terms energy: -156.606740 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.631 (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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -507.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597016 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.481 local terms energy: -128.399170 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -503.224070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700839 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -134.655 Base-Backbone interact. energy: 0.762 local terms energy: -130.338627 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.305680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436484 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.005 local terms energy: -168.809527 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.797 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: 180 Temperature: 0.950000 Total energy: -600.774993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962163 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.495635 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.149 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: 180 Temperature: 1.000000 Total energy: -603.512432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669425 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.001 local terms energy: -158.653842 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174276 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.158 local terms energy: -161.829949 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.483027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616581 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.042 local terms energy: -152.196002 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -575.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791744 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.284 local terms energy: -143.271068 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -575.951393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055648 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.046822 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -559.207740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607502 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.001 local terms energy: -133.777585 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -513.122528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.122528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648642 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.424 local terms energy: -132.982344 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -505.267732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908680 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.644 local terms energy: -120.653510 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -35.528 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185920 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.015 local terms energy: -168.653146 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.834636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.081281 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.043 local terms energy: -158.382477 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -595.452559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582517 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.239 local terms energy: -170.101949 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -591.270048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479676 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -174.223 Base-Backbone interact. energy: 0.417 local terms energy: -150.242468 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -589.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866816 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.303 local terms energy: -162.529079 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.111358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480805 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.002 local terms energy: -152.518147 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -576.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454722 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.003 local terms energy: -142.103601 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -558.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046190 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.282 local terms energy: -148.491003 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -508.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932014 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -145.065 Base-Backbone interact. energy: 0.632 local terms energy: -126.949675 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -40.044 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -494.094353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.094353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704474 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -128.566 Base-Backbone interact. energy: -1.156 local terms energy: -131.944328 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.395 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.903924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007718 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.019 local terms energy: -153.790130 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -600.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452621 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.981933 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.500 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -601.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174303 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.022 local terms energy: -169.350391 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -595.873411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012169 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.002 local terms energy: -168.066557 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -591.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677649 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -162.232648 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.449496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941515 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.013 local terms energy: -152.306648 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -565.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208954 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.001 local terms energy: -147.947859 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.698 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -556.987322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.987322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239997 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.008 local terms energy: -142.558831 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.024 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: 182 Temperature: 1.300000 Total energy: -513.767809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713284 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -153.008 Base-Backbone interact. energy: 0.615 local terms energy: -125.387984 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -503.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270345 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.626 local terms energy: -121.485376 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.482975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.663115 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -170.878096 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -609.682990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854577 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.003 local terms energy: -165.566086 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -600.705079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177174 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.965973 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.143 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -600.992126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149512 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.001 local terms energy: -172.069962 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -588.004253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346413 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.733 local terms energy: -159.845525 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.342 (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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -576.434306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893416 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.007 local terms energy: -153.403359 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -568.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647191 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -145.799312 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -559.981106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365923 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.025 local terms energy: -146.306485 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.971 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -505.204005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.204005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645601 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -143.301 Base-Backbone interact. energy: 2.136 local terms energy: -123.683009 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -491.065494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.065494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034221 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -130.494 Base-Backbone interact. energy: 0.986 local terms energy: -127.084156 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -36.221 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -614.790219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.926298 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.002 local terms energy: -167.949513 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -609.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.258615 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.004 local terms energy: -170.088209 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -599.428959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752654 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -164.125919 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.006 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.165111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495031 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.002 local terms energy: -149.623909 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113745 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.418405 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.646 (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: 184 Temperature: 1.150000 Total energy: -573.711205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071989 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.002 local terms energy: -156.832235 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.352 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: 184 Temperature: 1.200000 Total energy: -560.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759273 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.088 local terms energy: -150.299875 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -559.835753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603545 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -155.632 Base-Backbone interact. energy: 1.649 local terms energy: -147.126998 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -501.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.343263 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.211 local terms energy: -129.377173 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -502.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919069 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.639 local terms energy: -130.468079 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -617.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.933389 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -177.884 Base-Backbone interact. energy: -0.001 local terms energy: -165.871749 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631632 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.001 local terms energy: -156.906978 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -603.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043393 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.122 local terms energy: -162.288512 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.027 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: 185 Temperature: 1.050000 Total energy: -595.899792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.899792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196580 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.254428 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -587.059846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387624 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.045 local terms energy: -159.510062 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434911 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.005 local terms energy: -145.175817 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -567.078105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370160 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.003 local terms energy: -155.678623 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -552.214582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667156 (E_RNA) where: Base-Base interactions energy: -412.456 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.003 local terms energy: -140.208660 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -512.072937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842060 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.487 local terms energy: -128.312379 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -34.636 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.127456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433639 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -139.235 Base-Backbone interact. energy: 2.223 local terms energy: -117.982952 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.180 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -610.534733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.534733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683559 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.115670 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -604.736436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.807207 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.041 local terms energy: -160.506520 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -601.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171042 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.001 local terms energy: -161.937490 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -593.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101854 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.156 local terms energy: -156.416684 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.893435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.893435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430811 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.002 local terms energy: -151.020269 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.911268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328320 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.713 local terms energy: -154.605599 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -559.725208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417947 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.001 local terms energy: -143.722648 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -566.907157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235158 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.574 local terms energy: -150.474280 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -498.068377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.068377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993497 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.823 local terms energy: -127.417776 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -503.768549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.805294 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.261 local terms energy: -128.084984 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 1.037 (S_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: 187 Temperature: 0.900000 Total energy: -613.452979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671906 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.042 local terms energy: -163.794839 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -606.237594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726521 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.002 local terms energy: -168.652039 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -595.999816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146542 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.413 local terms energy: -163.338867 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.287056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374867 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.000 local terms energy: -167.789725 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -592.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751030 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.117878 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -567.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485915 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.000 local terms energy: -141.041339 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -568.695571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249954 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.418 local terms energy: -150.674137 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -558.680588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944647 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.000 local terms energy: -146.308816 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -501.678647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.678647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.752852 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -140.981 Base-Backbone interact. energy: 1.967 local terms energy: -130.686284 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -493.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692336 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -134.849 Base-Backbone interact. energy: 7.501 local terms energy: -131.929591 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243167 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -169.616244 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -613.095734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300308 (E_RNA) where: Base-Base interactions energy: -452.554 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.746051 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -607.625051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690230 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.569032 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259414 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.043 local terms energy: -148.517807 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.582 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -587.050850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123882 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.004 local terms energy: -158.833391 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -570.669050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944245 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.007 local terms energy: -146.045417 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.440 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -575.405955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095395 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.001 local terms energy: -152.566717 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -565.705127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399306 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.159 local terms energy: -149.368876 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -495.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297723 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -133.212 Base-Backbone interact. energy: 0.674 local terms energy: -108.979106 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -494.562591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.562591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482710 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -140.435 Base-Backbone interact. energy: 3.829 local terms energy: -129.640477 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.767258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879529 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.000 local terms energy: -161.210513 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -608.042089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277352 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.002 local terms energy: -166.178183 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -602.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546166 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.002 local terms energy: -166.425389 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -52.495 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -593.862931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162321 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.010 local terms energy: -162.791433 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -580.844972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928588 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.454 local terms energy: -155.984881 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.430 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -582.189418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.434441 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.124 local terms energy: -160.664667 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.090 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: 189 Temperature: 1.200000 Total energy: -573.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894779 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.013 local terms energy: -140.877094 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -572.597866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.023435 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -150.055743 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -505.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298185 (E_RNA) where: Base-Base interactions energy: -379.960 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.767 local terms energy: -128.592106 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -500.615683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073433 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.332 local terms energy: -129.939382 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.386 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -617.829117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.829117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905320 (E_RNA) where: Base-Base interactions energy: -452.931 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.000 local terms energy: -164.973775 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -613.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169096 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.000 local terms energy: -172.390181 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -52.847 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799327 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -155.290952 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.288 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.190346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279008 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.001 local terms energy: -153.004222 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931112 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.004 local terms energy: -150.347492 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -575.836656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.836656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379996 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.001 local terms energy: -157.836174 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.741 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.503789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857328 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.633 local terms energy: -147.988040 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -561.323455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.323455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657737 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.000 local terms energy: -147.428819 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -514.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449095 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -144.586 Base-Backbone interact. energy: 4.779 local terms energy: -137.258172 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.727931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.727931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.100467 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.492 local terms energy: -126.243744 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.562175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.860239 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -162.572336 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.829 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -609.311265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575493 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.284 local terms energy: -163.218193 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -603.065112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145398 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -171.472 Base-Backbone interact. energy: 0.336 local terms energy: -162.228732 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.149 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -597.435790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482023 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.816 local terms energy: -159.369595 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.830726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201411 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.000 local terms energy: -159.928729 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -580.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318284 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.008 local terms energy: -154.218859 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.735 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -573.869936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766849 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -154.873712 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -521.363204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.363204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896216 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.174 local terms energy: -138.332823 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.287 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -548.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383615 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.096 local terms energy: -132.971139 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.548149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.548149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.053443 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -136.601 Base-Backbone interact. energy: 2.714 local terms energy: -125.918208 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.505 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062570 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.240 local terms energy: -167.145937 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.278862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676926 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.003 local terms energy: -158.859752 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -591.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108156 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.014 local terms energy: -153.410435 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.601469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078521 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.023 local terms energy: -159.951042 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937075 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.001 local terms energy: -151.208655 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -576.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583932 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.282 local terms energy: -151.078824 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.529053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754505 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.002 local terms energy: -151.646969 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -522.499800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.433934 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.248 local terms energy: -132.992860 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -540.742279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295039 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.013 local terms energy: -135.121891 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -491.210292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.919535 (E_RNA) where: Base-Base interactions energy: -359.851 where: short stacking energy: -132.625 Base-Backbone interact. energy: 1.875 local terms energy: -133.943547 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.299426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493799 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.018 local terms energy: -172.823076 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.720157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099302 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -164.779 Base-Backbone interact. energy: 0.255 local terms energy: -169.521849 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -603.941804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177492 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.010 local terms energy: -165.544773 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -582.158123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574352 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.014 local terms energy: -157.574385 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -592.354472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482731 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.735691 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.871 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -580.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244817 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.047 local terms energy: -150.500575 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -573.881294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316705 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -151.846721 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -537.777297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372017 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.087 local terms energy: -124.148975 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -490.368543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.368543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275789 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.884 local terms energy: -129.018910 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -480.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037997 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.660 local terms energy: -133.493662 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.082585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203635 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.291 local terms energy: -164.166635 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.716803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824045 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.248 local terms energy: -161.822076 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -605.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703780 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.000 local terms energy: -165.335829 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.639 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027398 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.003 local terms energy: -161.889617 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -573.028375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177378 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -169.189 Base-Backbone interact. energy: 0.457 local terms energy: -133.812478 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.267 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: 194 Temperature: 1.150000 Total energy: -572.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583974 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -142.804297 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -569.016404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376912 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.004 local terms energy: -147.053075 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -558.969957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211114 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.011 local terms energy: -132.824475 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -488.981731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824914 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.372 local terms energy: -129.890245 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -485.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692871 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.484 local terms energy: -126.073253 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.745118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.895800 (E_RNA) where: Base-Base interactions energy: -446.792 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.001 local terms energy: -164.103159 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -615.706541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.706541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.895662 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -165.871097 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.643 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: 195 Temperature: 1.000000 Total energy: -590.184026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507992 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.413746 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.307 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -591.305925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383110 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.003 local terms energy: -162.627533 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.218513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546788 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -147.251611 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.696 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.643888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972010 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.001 local terms energy: -153.102645 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.989 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -575.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808540 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -163.868 Base-Backbone interact. energy: 0.827 local terms energy: -151.980563 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -539.740125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132737 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.192 local terms energy: -126.925769 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -496.320337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525276 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.116 local terms energy: -136.603610 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -477.821338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.419881 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -134.981 Base-Backbone interact. energy: 0.498 local terms energy: -117.498741 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.694453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008551 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.001 local terms energy: -167.922404 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.558 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -613.138866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.138866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.502195 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.001 local terms energy: -169.183749 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -594.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790737 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.005 local terms energy: -159.643208 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -583.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229688 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.038 local terms energy: -159.818586 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.420935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104912 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.924179 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -46.657 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -572.596908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953252 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -147.619288 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -557.355721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515470 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.014 local terms energy: -144.425528 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -561.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574366 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.019 local terms energy: -155.055219 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -480.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192214 (E_RNA) where: Base-Base interactions energy: -362.965 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.235 local terms energy: -121.993081 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -491.637359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.637359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148369 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.466 local terms energy: -114.321110 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.199894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609554 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.024 local terms energy: -161.791053 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.915 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.758046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837284 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.001 local terms energy: -157.241681 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756631 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.004 local terms energy: -159.759462 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.385 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -583.875698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320239 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -165.918 Base-Backbone interact. energy: 0.830 local terms energy: -155.741430 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -581.857525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180971 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -158.183669 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -581.427938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525846 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.005 local terms energy: -150.200737 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.196977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449851 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.002 local terms energy: -131.847965 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -572.551927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640696 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.003 local terms energy: -155.886407 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -484.558784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.558784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513933 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.563 local terms energy: -106.023130 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.192 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: 197 Temperature: 1.350000 Total energy: -497.575048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597895 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.778 local terms energy: -128.424967 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -610.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860873 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.008 local terms energy: -167.318887 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.003725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204835 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.111048 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.857 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.978409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108267 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.020 local terms energy: -152.985112 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -596.577915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706254 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.165 local terms energy: -162.381615 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -586.239204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.579200 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.003 local terms energy: -159.288340 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -581.605444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855871 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -148.224832 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -564.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222555 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.172 local terms energy: -151.677967 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.202 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -567.956603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.254536 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.000 local terms energy: -161.091190 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.567 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: 198 Temperature: 1.300000 Total energy: -486.703306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581700 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -131.265 Base-Backbone interact. energy: 0.958 local terms energy: -121.680413 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -483.504452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109734 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -130.983 Base-Backbone interact. energy: -1.688 local terms energy: -127.410400 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -614.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203676 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.124 local terms energy: -167.943860 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -52.440 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.489920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875980 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.052 local terms energy: -169.536873 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -605.237737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511787 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.042 local terms energy: -169.877539 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.137586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414327 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.010 local terms energy: -158.527069 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.097 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: 199 Temperature: 1.100000 Total energy: -595.547535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645097 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.779083 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -582.756199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241528 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -167.112 Base-Backbone interact. energy: 0.134 local terms energy: -152.196608 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -573.168746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340444 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.002 local terms energy: -151.514269 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -563.174228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350351 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.015 local terms energy: -143.086610 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -510.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366372 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.785 local terms energy: -126.794576 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -498.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177121 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.165 local terms energy: -130.244877 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275342 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.049 local terms energy: -166.713971 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -614.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170124 (E_RNA) where: Base-Base interactions energy: -449.639 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.001 local terms energy: -164.530679 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.429689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675546 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.742757 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.412 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -598.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316331 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.002 local terms energy: -161.377132 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.579 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -589.772672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972695 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.156 local terms energy: -164.004899 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.960 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -570.429447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700113 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.002 local terms energy: -147.062033 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -49.747 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -577.434176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800063 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.001 local terms energy: -149.623607 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.150427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433893 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.021 local terms energy: -143.565905 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.562 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: 200 Temperature: 1.300000 Total energy: -502.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059647 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -146.860 Base-Backbone interact. energy: 2.358 local terms energy: -115.238636 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -489.232755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765888 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -134.857 Base-Backbone interact. energy: 1.282 local terms energy: -118.799654 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.204431 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.157 local terms energy: -167.189081 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.045405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382602 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.001 local terms energy: -172.646166 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.203573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604851 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.079 local terms energy: -165.138780 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -592.199232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564316 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.001 local terms energy: -159.322448 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.194 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.012510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326660 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.001 local terms energy: -145.717198 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.787 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -584.139777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404296 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.487169 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -556.490416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919012 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.003 local terms energy: -141.767620 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -563.512204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307343 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.003 local terms energy: -139.947583 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -511.400920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.400920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476651 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -143.358 Base-Backbone interact. energy: 3.205 local terms energy: -134.479543 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -487.817466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.817466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693291 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -134.781 Base-Backbone interact. energy: 0.245 local terms energy: -130.096897 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.089182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311515 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.003 local terms energy: -165.594350 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -597.732950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056072 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.156 local terms energy: -154.847801 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.012581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083543 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.000 local terms energy: -159.158581 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -594.096175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148891 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.414 local terms energy: -156.880429 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594225 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.129 local terms energy: -145.565710 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821603 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.239 local terms energy: -145.871397 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.613522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145154 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.003 local terms energy: -149.859178 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -554.472511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770007 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.716 local terms energy: -135.065984 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -47.142 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -511.349868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.349868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012834 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -145.088 Base-Backbone interact. energy: -1.559 local terms energy: -125.695669 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -40.216 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -494.815816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.614311 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.299 local terms energy: -118.069469 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -610.888112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256459 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.122 local terms energy: -165.171361 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.873796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198542 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.001 local terms energy: -169.601152 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.504 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.998828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189878 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.003 local terms energy: -155.776499 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167151 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.002 local terms energy: -160.912830 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.488347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.488347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809808 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.009 local terms energy: -155.363143 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -581.064011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566880 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.160 local terms energy: -149.297849 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -578.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711077 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.245 local terms energy: -158.426388 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -554.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084125 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.004 local terms energy: -136.930295 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -518.194861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381163 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -143.585 Base-Backbone interact. energy: 5.242 local terms energy: -137.464053 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -484.081704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236379 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.460 local terms energy: -121.740031 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -37.799 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.591054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.591054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864499 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -166.817648 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.771 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -603.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.958862 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.003 local terms energy: -158.459956 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.725 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.763220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840397 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.211178 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -586.839843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288469 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.124 local terms energy: -155.258954 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -592.553807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664495 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.000 local terms energy: -162.009320 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.012 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -587.371801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716495 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.156 local terms energy: -155.323179 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -582.744927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.148763 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.609392 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -556.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.735791 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.003 local terms energy: -137.243872 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -497.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565543 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -144.044 Base-Backbone interact. energy: 0.324 local terms energy: -117.259576 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -514.509310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.874288 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -143.096 Base-Backbone interact. energy: 5.666 local terms energy: -123.833165 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -599.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034043 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -162.894507 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -603.163249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263444 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.001 local terms energy: -156.302163 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -598.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561468 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.823194 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.975 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: 205 Temperature: 1.050000 Total energy: -594.922312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097255 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.002 local terms energy: -152.747488 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -583.097981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222595 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -157.948909 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.628 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: 205 Temperature: 1.150000 Total energy: -574.483052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629141 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.001 local terms energy: -138.349201 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -568.951309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246403 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.008 local terms energy: -148.805026 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.262 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: 205 Temperature: 1.250000 Total energy: -573.217798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490995 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.000 local terms energy: -157.316490 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -487.320241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.320241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787113 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.086 local terms energy: -121.842887 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -498.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370833 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.066 local terms energy: -131.729108 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -619.832465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.832465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.893532 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.001 local terms energy: -175.360546 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.041 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -605.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472961 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.001 local terms energy: -163.250990 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.998 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -603.634398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966657 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -163.238528 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -593.847227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225415 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.000 local terms energy: -159.849482 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.812390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005467 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.001 local terms energy: -157.156717 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -574.809014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030029 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.004 local terms energy: -151.840010 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.918 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: 206 Temperature: 1.200000 Total energy: -569.157386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510039 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.002 local terms energy: -138.105743 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -578.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590242 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.006 local terms energy: -153.984375 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.477 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -509.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215836 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.319 local terms energy: -134.834399 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -38.197 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -479.699171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.454913 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -128.114 Base-Backbone interact. energy: 0.383 local terms energy: -116.388734 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -36.943 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: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.010293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414109 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.994457 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.168 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.739924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840960 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.001 local terms energy: -169.648074 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -591.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927887 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.004 local terms energy: -154.991050 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -595.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.397505 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.408168 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -591.132257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262771 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -170.894 Base-Backbone interact. energy: 0.016 local terms energy: -150.255534 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.303 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -587.242898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488842 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.007 local terms energy: -158.869465 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.793 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: 207 Temperature: 1.200000 Total energy: -566.847733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302012 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -150.658903 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -564.247020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716089 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.000 local terms energy: -150.641897 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -48.129 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -498.764657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547687 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -136.891 Base-Backbone interact. energy: 2.888 local terms energy: -125.210939 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -38.048 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -464.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251698 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -126.272 Base-Backbone interact. energy: 2.374 local terms energy: -117.359463 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.528701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700516 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.243 local terms energy: -167.586601 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -614.272678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.328337 (E_RNA) where: Base-Base interactions energy: -450.076 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.001 local terms energy: -164.252121 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.287 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.896709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931161 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -158.956145 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -593.563465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621359 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.052 local terms energy: -159.838195 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -52.408 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.422864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802229 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.003 local terms energy: -152.086672 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -579.274828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091562 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.005 local terms energy: -158.580705 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -568.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736501 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.010 local terms energy: -145.836209 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -571.916132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235444 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.003 local terms energy: -147.690889 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -507.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354382 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -142.232 Base-Backbone interact. energy: 7.884 local terms energy: -139.553167 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -474.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358327 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.357 local terms energy: -120.087590 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.977018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048432 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.000 local terms energy: -163.564481 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -598.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543788 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.715472 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -607.585868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655192 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.000 local terms energy: -170.801334 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.921030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.921030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028069 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.003 local terms energy: -149.492038 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.107 (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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.803788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078023 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -154.483549 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -570.855461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097506 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.130 local terms energy: -150.095899 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -560.657312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775888 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.003 local terms energy: -144.686401 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -561.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218922 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -137.121760 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -520.801958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.472401 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -145.320 Base-Backbone interact. energy: -2.049 local terms energy: -129.625038 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -486.718167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.718167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.421291 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -133.158 Base-Backbone interact. energy: 1.461 local terms energy: -124.440331 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -39.972 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424227 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.922347 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319651 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -168.455556 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.523360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854584 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.198 local terms energy: -162.494235 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -607.251112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383960 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.165805 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -52.943 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.155811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377250 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.002 local terms energy: -156.629003 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -567.414574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944190 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.004 local terms energy: -140.699801 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -566.998184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219960 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -159.164 Base-Backbone interact. energy: 1.708 local terms energy: -149.138011 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -562.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855554 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.164 local terms energy: -148.844251 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.661 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: 210 Temperature: 1.300000 Total energy: -500.953269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.953269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119575 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.917 local terms energy: -129.650959 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -484.522692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327537 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -140.279 Base-Backbone interact. energy: 3.171 local terms energy: -113.069152 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867626 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.711069 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.858 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -598.067809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124855 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.007 local terms energy: -159.498187 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.572725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903899 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.621749 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.149930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390799 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.004 local terms energy: -152.273401 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.326 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -581.506184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919336 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.134 local terms energy: -159.238103 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.825 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: 211 Temperature: 1.150000 Total energy: -588.027489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263160 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.025 local terms energy: -158.079157 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -573.503699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873935 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.022 local terms energy: -152.178352 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.039 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -565.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671102 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.015 local terms energy: -136.246386 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -476.009749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.009749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519654 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -129.710 Base-Backbone interact. energy: 0.128 local terms energy: -122.406145 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -473.899654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.899654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512535 (E_RNA) where: Base-Base interactions energy: -359.376 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.211 local terms energy: -115.925537 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -38.558 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.603989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850733 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.042 local terms energy: -161.204207 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.599010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.599010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684909 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.003 local terms energy: -159.018632 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.623 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -608.616893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634460 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.002 local terms energy: -168.430921 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -591.934230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090430 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.002 local terms energy: -151.029483 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -51.231 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -589.065771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271288 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.123 local terms energy: -165.662486 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -582.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073391 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -157.533208 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -576.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444569 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.001 local terms energy: -153.897747 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -569.997317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102200 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.003 local terms energy: -148.475340 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.729666 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -136.628 Base-Backbone interact. energy: 7.968 local terms energy: -119.254674 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -486.386922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.386922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743337 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -140.495 Base-Backbone interact. energy: 6.805 local terms energy: -119.232231 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -35.230 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: 213 Temperature: 0.900000 Total energy: -613.470723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.470723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.586183 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.041 local terms energy: -171.595155 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.462 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -608.445530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517837 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.000 local terms energy: -160.193601 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292267 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.390543 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.266180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370918 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.007 local terms energy: -156.703987 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.347 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -588.865318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993864 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.000 local terms energy: -165.139855 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.105323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477933 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.657929 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -565.600629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950776 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.032 local terms energy: -141.585695 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.665 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -573.087110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305825 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.124 local terms energy: -159.456280 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -494.354752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.327467 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -145.397 Base-Backbone interact. energy: 0.851 local terms energy: -125.038247 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.575 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -482.796641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619339 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -139.622 Base-Backbone interact. energy: 0.076 local terms energy: -121.812331 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -615.785447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.094889 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.002 local terms energy: -169.851407 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.293221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467572 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.001 local terms energy: -159.848553 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.421 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.788200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999465 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -168.704 Base-Backbone interact. energy: 0.264 local terms energy: -163.198497 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -599.887262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901282 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.005 local terms energy: -165.287245 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -51.778 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -598.530975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594798 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.004 local terms energy: -157.230303 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -578.326268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388178 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.000 local terms energy: -151.166823 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.455 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -581.552065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722516 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.000 local terms energy: -150.089311 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -567.980035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285365 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.003 local terms energy: -151.783123 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -487.264663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.443829 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.409 local terms energy: -125.855771 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -486.772781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074742 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.008 local terms energy: -125.514060 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -611.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514679 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.042 local terms energy: -164.440691 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.115409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500752 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.846055 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -600.402764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490735 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.000 local terms energy: -170.381844 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -591.767731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239815 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.002 local terms energy: -153.134200 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.651 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -584.080077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427144 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.042 local terms energy: -154.392407 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -586.699968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815041 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.280 local terms energy: -153.558217 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.171 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -586.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639108 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.003 local terms energy: -160.325408 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -569.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798643 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.001 local terms energy: -151.830007 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -494.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037191 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.054 local terms energy: -123.999822 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -484.900449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.900449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.550108 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -131.340 Base-Backbone interact. energy: 0.418 local terms energy: -121.769593 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -604.824761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.824761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970102 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.457366 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.039 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -599.613411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752063 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.015 local terms energy: -162.719634 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -597.044313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175372 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.473513 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.186 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -596.944529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371835 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.211 local terms energy: -159.126144 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -52.916 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -600.777802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878100 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.002 local terms energy: -159.498990 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.759 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -581.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711612 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -142.299568 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -574.379188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570710 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.004 local terms energy: -147.954217 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -571.858249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082635 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -149.016169 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.997341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.997341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834975 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -137.826 Base-Backbone interact. energy: -0.902 local terms energy: -130.341383 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -482.968173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908926 (E_RNA) where: Base-Base interactions energy: -355.075 where: short stacking energy: -141.475 Base-Backbone interact. energy: 0.520 local terms energy: -131.625941 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -607.904612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074608 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.037 local terms energy: -162.623076 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.492970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804319 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.943753 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.930555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246472 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.725836 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514358 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.122 local terms energy: -152.278819 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -577.602256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834132 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -144.378198 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -590.408235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685922 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.243 local terms energy: -158.148806 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -568.027049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855078 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -156.438316 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.350 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -581.073455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438423 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.004 local terms energy: -158.942099 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.911 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -513.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.276005 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -147.566 Base-Backbone interact. energy: 2.237 local terms energy: -122.082455 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -41.064 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -471.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.693592 (E_RNA) where: Base-Base interactions energy: -337.679 where: short stacking energy: -138.240 Base-Backbone interact. energy: 1.300 local terms energy: -137.314195 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.661263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759350 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.123 local terms energy: -165.611558 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.768 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -606.937432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122440 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.122 local terms energy: -165.452137 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.847280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910481 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.042 local terms energy: -159.305217 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.519 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.218436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682700 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.000 local terms energy: -155.948323 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -589.526782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716434 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.002 local terms energy: -160.061065 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.333 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.763420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.763420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915755 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.211740 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.306907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472506 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -148.415846 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.693 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -569.701304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.701304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259327 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.002 local terms energy: -141.219443 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -500.846975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337591 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -129.126 Base-Backbone interact. energy: 0.404 local terms energy: -133.746195 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.491 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -442.641241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.686693 (E_RNA) where: Base-Base interactions energy: -340.548 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.015 local terms energy: -108.781004 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -1.068 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.362994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505824 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.010 local terms energy: -157.022812 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.365 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -610.694394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213846 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.281 local terms energy: -166.126045 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.662 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480571 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.518 local terms energy: -165.145026 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.618759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911569 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.002 local terms energy: -156.519918 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -592.669394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849720 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.002 local terms energy: -148.129824 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -571.681605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.826784 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.000 local terms energy: -150.374391 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -580.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215204 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.003 local terms energy: -163.343491 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.430 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -555.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064351 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -128.065821 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.318 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -500.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.039183 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -140.247 Base-Backbone interact. energy: 2.948 local terms energy: -129.332462 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -522.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357016 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.581 local terms energy: -129.428061 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276253 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.000 local terms energy: -170.656041 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348349 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.314 local terms energy: -163.813345 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.657276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961375 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.157 local terms energy: -160.651890 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -578.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319408 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.123 local terms energy: -153.737890 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.057 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: 220 Temperature: 1.100000 Total energy: -585.201769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235675 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -159.342230 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -48.431 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -574.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467328 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.002 local terms energy: -151.874837 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.400 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -571.418853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444123 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.002 local terms energy: -151.426113 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -563.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295151 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.004 local terms energy: -144.298228 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -563.009535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370847 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -160.191 Base-Backbone interact. energy: 0.677 local terms energy: -145.056814 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -488.273896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.643025 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -127.401 Base-Backbone interact. energy: 0.414 local terms energy: -128.584974 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -38.436 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.435725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.435725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502371 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.927329 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.134999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542736 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.126 local terms energy: -167.267008 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -604.884718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.884718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332595 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.896181 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.192 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: 221 Temperature: 1.050000 Total energy: -590.156346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400057 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.445015 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -596.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820837 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.280 local terms energy: -155.815143 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.707 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -586.436883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705164 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.002 local terms energy: -152.439386 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -561.837748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593861 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.124 local terms energy: -143.436579 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -568.908620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751095 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.253 local terms energy: -155.864006 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -556.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226624 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.041 local terms energy: -150.877340 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -46.438 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -473.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280523 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.287 local terms energy: -127.018835 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530805 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.002 local terms energy: -167.167272 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.444921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626956 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.001 local terms energy: -167.864665 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.391 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: 222 Temperature: 1.000000 Total energy: -597.382955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592465 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.001 local terms energy: -150.490250 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -593.269105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436077 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.122 local terms energy: -159.687220 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -579.688576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872617 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.577 local terms energy: -145.464516 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.876437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288155 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.001 local terms energy: -154.883447 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -552.933302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337887 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.043 local terms energy: -141.396454 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -577.287969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061405 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.235 local terms energy: -157.955071 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.718 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -559.848095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076873 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.002 local terms energy: -140.438020 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -505.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838740 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.992 local terms energy: -131.020104 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.721529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916853 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -172.851 Base-Backbone interact. energy: 0.662 local terms energy: -158.799465 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.242282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517452 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.001 local terms energy: -157.663743 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.618471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762207 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.943823 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.631900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144815 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -154.453461 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -580.107535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496086 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.004 local terms energy: -155.488485 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -52.137 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -577.391025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668622 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.000 local terms energy: -159.264120 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -577.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485978 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -165.391 Base-Backbone interact. energy: 5.233 local terms energy: -150.170701 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.302 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -565.715740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330851 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.232 local terms energy: -142.122579 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -553.882428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984278 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.004 local terms energy: -143.005854 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -48.768 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: 223 Temperature: 1.350000 Total energy: -500.575898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320427 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -137.098 Base-Backbone interact. energy: 3.613 local terms energy: -135.776747 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.819 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -616.759284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.759284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819344 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -172.577549 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -606.059009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463232 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.280 local terms energy: -171.208114 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.727555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.880608 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.000 local terms energy: -168.821382 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.997 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -594.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484577 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.651168 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.791 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -586.362148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743550 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.005 local terms energy: -146.636782 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -50.586 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -574.093006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431633 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.000 local terms energy: -146.350847 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.486 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: 224 Temperature: 1.200000 Total energy: -569.728965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965334 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.005 local terms energy: -145.976062 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.664 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -565.061097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219833 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.003 local terms energy: -154.074320 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -46.732 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -553.270523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423978 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.003 local terms energy: -131.787128 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -46.813 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -517.841892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626157 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.348 local terms energy: -117.748963 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -604.189455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469106 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.382034 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.308339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372356 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.004 local terms energy: -163.131686 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.193 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: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.666232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695550 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -162.766343 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.846 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.568541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995325 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -167.108599 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.399 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.748593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005923 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.248 local terms energy: -156.987077 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.770 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -570.277753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640715 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.015 local terms energy: -145.642920 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -570.465390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767323 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.157 local terms energy: -151.726234 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.895 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -550.664396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584042 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.242 local terms energy: -145.928400 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -556.862886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043307 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.124 local terms energy: -136.739466 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.953 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -484.949471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.510327 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.622 local terms energy: -120.451120 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -623.677180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.677180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.809119 (E_RNA) where: Base-Base interactions energy: -451.008 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.001 local terms energy: -172.800256 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.962 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: 226 Temperature: 0.950000 Total energy: -604.736086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401448 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.001 local terms energy: -166.075393 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.534 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -602.259543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585092 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.000 local terms energy: -161.464352 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.318 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.208290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424233 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.002 local terms energy: -147.477312 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -588.459870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851360 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.321 local terms energy: -162.118070 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -570.226732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362406 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.587 local terms energy: -143.513652 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.217 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384864 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.016 local terms energy: -145.835278 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -552.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600794 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.026 local terms energy: -139.938997 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -565.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889252 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.238 local terms energy: -148.473566 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.831 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -485.082700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219348 (E_RNA) where: Base-Base interactions energy: -366.129 where: short stacking energy: -133.032 Base-Backbone interact. energy: 0.035 local terms energy: -120.125655 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -615.724639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.860412 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.002 local terms energy: -170.416053 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.398335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774369 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.280 local terms energy: -160.726147 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -593.325900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.325900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660747 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.164 local terms energy: -155.086396 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -47.582 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.938396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147827 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.002 local terms energy: -159.286316 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.209 (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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -596.365017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.365017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657116 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.179389 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -565.981469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.981469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320208 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.000 local terms energy: -145.196940 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -574.342926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557969 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -154.619971 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.042 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -564.908077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394382 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.018 local terms energy: -148.965737 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.436 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -546.560455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825612 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.005 local terms energy: -138.384491 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.106 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: 227 Temperature: 1.350000 Total energy: -484.840978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181145 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.175 local terms energy: -133.802589 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.388116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.672986 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.156 local terms energy: -164.667187 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -606.021995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371106 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.000 local terms energy: -167.667181 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.774 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.731285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043780 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.000 local terms energy: -162.566900 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -51.255 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -585.259600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460324 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.211 local terms energy: -158.109266 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -580.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585157 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.002 local terms energy: -149.922223 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.907 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -587.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952959 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.002 local terms energy: -161.661935 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754562 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.009 local terms energy: -155.734762 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -560.084045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382212 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.129 local terms energy: -146.745253 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.234 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -555.826792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977495 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.004 local terms energy: -137.292546 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -517.005719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999255 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.802 local terms energy: -150.801908 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.503379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.503379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583288 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.001 local terms energy: -164.142067 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.524 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.150840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401274 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.000 local terms energy: -166.457973 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.469 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.723027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896764 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.212 local terms energy: -151.812170 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -47.286 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692653 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.123 local terms energy: -148.028892 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.545 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -585.129053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540206 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.009 local terms energy: -158.514112 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.411 (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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.825219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178868 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.210 local terms energy: -154.869465 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -569.610390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930390 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.005 local terms energy: -144.363457 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -554.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.412859 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.002 local terms energy: -133.858849 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -562.328554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.328554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139325 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.014 local terms energy: -157.705814 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -501.239752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115174 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -134.902 Base-Backbone interact. energy: 1.444 local terms energy: -121.433041 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.570962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800232 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.001 local terms energy: -170.082570 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947616 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.001 local terms energy: -165.664023 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.337 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: 230 Temperature: 1.000000 Total energy: -594.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576821 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -167.599 Base-Backbone interact. energy: 3.475 local terms energy: -166.670343 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -584.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817347 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.041 local terms energy: -156.458085 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.694 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: 230 Temperature: 1.100000 Total energy: -584.449214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679328 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.012 local terms energy: -152.821807 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -580.390421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681153 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.004 local terms energy: -151.568005 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.317 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986016 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.001 local terms energy: -149.261065 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -555.772637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013575 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.001 local terms energy: -138.833147 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -511.028334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.028334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305954 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.248 local terms energy: -136.979462 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -560.412852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702537 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.021 local terms energy: -152.619308 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.482 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.403310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.403310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.693058 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.000 local terms energy: -161.697783 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -609.090281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197069 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.002 local terms energy: -164.402981 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884247 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.003 local terms energy: -155.614421 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348150 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.005250 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -593.948666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348340 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.007 local terms energy: -154.382364 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -585.408729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699091 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.499244 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.175 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -571.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527091 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -154.473390 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.099 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -543.606744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138409 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.022 local terms energy: -132.339018 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -46.567 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: 231 Temperature: 1.300000 Total energy: -513.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722883 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -147.320 Base-Backbone interact. energy: 2.524 local terms energy: -109.836769 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -557.459625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101400 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -143.631443 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.816352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.816352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087136 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.000 local terms energy: -172.008991 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -597.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.610549 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.012 local terms energy: -160.491003 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -603.867459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029551 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.042 local terms energy: -160.838186 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.432846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731415 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.000 local terms energy: -160.618812 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.274366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476475 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -153.687012 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.731870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079861 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.002 local terms energy: -159.232471 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -572.411758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816840 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.003 local terms energy: -144.509458 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.493 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -530.556546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.086088 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.007 local terms energy: -138.445734 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -560.511488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839780 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.753570 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -514.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927308 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -142.762 Base-Backbone interact. energy: 0.794 local terms energy: -135.548318 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923534 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.122 local terms energy: -169.131312 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -609.536448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845594 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.003 local terms energy: -164.601247 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.820 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -605.601852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676241 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.008 local terms energy: -161.200176 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -585.644976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912068 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -155.114408 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.736095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810345 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.649005 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.117495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308465 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.010 local terms energy: -165.682904 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -581.460133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932997 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -165.323 Base-Backbone interact. energy: 1.231 local terms energy: -160.920167 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -556.240894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051769 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -158.436 Base-Backbone interact. energy: 2.555 local terms energy: -145.897908 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -533.149537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692207 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.013 local terms energy: -135.969967 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -43.604 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: 233 Temperature: 1.350000 Total energy: -507.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174561 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -140.653 Base-Backbone interact. energy: 3.591 local terms energy: -136.273627 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.498511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690583 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.000 local terms energy: -163.832609 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -610.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390551 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.122 local terms energy: -174.028752 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.460 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -601.907821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357181 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.078 local terms energy: -164.796071 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -579.039378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.039378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873324 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.240 local terms energy: -159.789345 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.880 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -592.931378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123922 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.000 local terms energy: -160.044131 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -566.890016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162992 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.004 local terms energy: -149.240625 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.994 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -563.285574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372884 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.198 local terms energy: -145.591933 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -569.814556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448337 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.001 local terms energy: -146.158577 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.988 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -521.189310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952087 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.272 local terms energy: -127.069376 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -501.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.499434 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -140.125 Base-Backbone interact. energy: 1.855 local terms energy: -125.772656 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682170 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.000 local terms energy: -161.029121 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -607.474732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488472 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.280 local terms energy: -163.634016 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.173076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269646 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.000 local terms energy: -153.754102 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -601.666028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974600 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.002 local terms energy: -168.573319 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -572.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973998 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.003 local terms energy: -154.785431 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -570.290934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649470 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.019 local terms energy: -154.674585 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.901 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: 235 Temperature: 1.200000 Total energy: -567.052871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345717 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.003 local terms energy: -153.444922 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -573.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966199 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.607 local terms energy: -159.035812 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -538.458715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.458715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699371 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.002 local terms energy: -141.817361 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -492.334199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.334199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216373 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.239 local terms energy: -118.313132 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681141 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.531398 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -608.299120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669179 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -165.917523 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.633810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654003 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.002 local terms energy: -161.702555 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.765878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981480 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.041 local terms energy: -164.070157 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.376 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -576.879705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548659 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.002 local terms energy: -147.761921 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -44.692 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -572.397646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678692 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.005 local terms energy: -151.682921 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -578.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161298 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.041 local terms energy: -151.324595 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -574.812585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267539 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.124 local terms energy: -144.342935 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -539.370101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241927 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.590 local terms energy: -134.215256 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -493.393409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.393409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.488081 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -134.138 Base-Backbone interact. energy: 1.310 local terms energy: -122.290355 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.826815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901075 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.003 local terms energy: -160.651514 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.508 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.378538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506477 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.000 local terms energy: -167.238367 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.979635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212365 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -160.767145 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -593.230484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469063 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.321 local terms energy: -164.808486 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.647 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -578.798803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244259 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.003 local terms energy: -155.483316 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.231 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -584.929519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217562 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -160.508 Base-Backbone interact. energy: 1.549 local terms energy: -162.740818 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.793 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -565.104520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623551 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -148.901175 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -560.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176815 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.824363 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -46.552 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -548.805979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255063 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -137.591430 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.634 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: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -494.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496714 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -143.888 Base-Backbone interact. energy: 2.031 local terms energy: -121.302986 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.621385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.621385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862409 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -171.801 Base-Backbone interact. energy: 0.415 local terms energy: -164.748744 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -51.488 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397818 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -168.913326 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -48.851 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.567043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608935 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.009 local terms energy: -160.222736 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -586.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500137 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.124 local terms energy: -154.609780 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.645 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.707922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853163 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.004 local terms energy: -154.774066 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -573.850136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270492 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -155.775372 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.979940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651979 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.577 local terms energy: -144.254109 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -563.193969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372665 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.244 local terms energy: -142.760594 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -563.686846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087197 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.003 local terms energy: -150.065630 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -495.231920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.797445 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.179 local terms energy: -135.066439 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750514 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.005 local terms energy: -170.122422 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -47.947 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.736645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861953 (E_RNA) where: Base-Base interactions energy: -441.736 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.281 local terms energy: -155.844948 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -608.281076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.281076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460709 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.001 local terms energy: -159.852803 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.543835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810375 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -153.209324 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -589.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141190 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.007 local terms energy: -161.505227 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.613 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -569.313037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717854 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.002 local terms energy: -152.179322 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -574.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954889 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.585 local terms energy: -145.526848 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.870 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -552.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517103 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.002 local terms energy: -141.114062 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -44.847 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -550.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012928 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.004 local terms energy: -134.272919 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -485.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060267 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -128.088 Base-Backbone interact. energy: 1.412 local terms energy: -129.466572 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.167093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.354659 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.001 local terms energy: -159.849673 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.689877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738802 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.002 local terms energy: -160.529262 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.993 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -607.630319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.106460 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -175.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.969741 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.627446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056261 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.001 local terms energy: -156.521582 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.379863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015612 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.003 local terms energy: -151.394092 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -582.068811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165031 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -156.074042 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.741 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -563.117238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376607 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.415 local terms energy: -143.943259 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -564.941789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267891 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.269 local terms energy: -152.812041 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.880 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -565.667983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.021250 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -141.991291 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -486.137647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710849 (E_RNA) where: Base-Base interactions energy: -375.771 where: short stacking energy: -130.856 Base-Backbone interact. energy: 0.257 local terms energy: -111.196975 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849019 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -165.939204 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.810 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471976 (E_RNA) where: Base-Base interactions energy: -441.209 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.002 local terms energy: -159.261199 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.393 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -593.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166439 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.315 local terms energy: -164.781483 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.386885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687028 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.290 local terms energy: -151.960982 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.004652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270101 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.057 local terms energy: -150.964640 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -572.023017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274190 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.004 local terms energy: -149.207759 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -566.288507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650602 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.239 local terms energy: -145.102654 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -571.521596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838987 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.007 local terms energy: -133.513672 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -546.208524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712481 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.007 local terms energy: -145.651021 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -502.028003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.028003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814849 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -140.584 Base-Backbone interact. energy: -1.373 local terms energy: -129.155354 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -618.993841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190402 (E_RNA) where: Base-Base interactions energy: -451.206 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.042 local terms energy: -167.941948 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.309 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: 242 Temperature: 0.950000 Total energy: -608.054500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537133 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -171.215787 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -605.001090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288622 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.001 local terms energy: -159.010037 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.663 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -593.148820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330770 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.296 local terms energy: -163.912775 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -579.419386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605260 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -145.908744 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -579.361076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404607 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.305 local terms energy: -142.325077 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -574.645029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276675 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.009 local terms energy: -153.041166 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -569.298914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721112 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.291 local terms energy: -151.807894 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -498.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917394 (E_RNA) where: Base-Base interactions energy: -369.714 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.425 local terms energy: -129.778862 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -532.205395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.205395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.622265 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.637 local terms energy: -115.116374 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.420600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487642 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -175.448 Base-Backbone interact. energy: 1.490 local terms energy: -162.449093 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.827981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891591 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.293 local terms energy: -154.932012 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -51.062 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -602.517415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671890 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.004 local terms energy: -155.354549 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.668 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: 243 Temperature: 1.050000 Total energy: -597.336193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619722 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.156 local terms energy: -160.835016 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.730 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -587.796675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316977 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.003 local terms energy: -163.831251 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -585.055293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245729 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.222 local terms energy: -151.227013 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -562.843348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518674 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.055 local terms energy: -147.330847 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.661 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -562.771277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.510743 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.077 local terms energy: -147.404694 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -500.967365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.967365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.546230 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -140.106 Base-Backbone interact. energy: 2.125 local terms energy: -132.918566 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -546.727574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172425 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -156.174 Base-Backbone interact. energy: 0.698 local terms energy: -140.591609 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -606.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137818 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.011 local terms energy: -164.087920 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.810413 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.000 local terms energy: -171.026697 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.386951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684595 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.002 local terms energy: -156.755503 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.164 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.787012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042048 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.524 local terms energy: -170.181778 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.081 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: -599.060918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153969 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.000 local terms energy: -162.740787 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -580.429176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243404 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.207380 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.951587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341796 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.253 local terms energy: -155.661369 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -47.981 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -575.687904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501719 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.245041 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -50.768 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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -553.758548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919930 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.006 local terms energy: -140.110349 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -46.667 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -464.705796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.705796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468582 (E_RNA) where: Base-Base interactions energy: -349.493 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.028 local terms energy: -117.947509 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 2.763 (S_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: 245 Temperature: 0.900000 Total energy: -608.069383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305219 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.084 local terms energy: -167.743993 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.495 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: 245 Temperature: 0.950000 Total energy: -602.097434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413786 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.037 local terms energy: -163.632027 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.183 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.915178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132993 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.002 local terms energy: -151.132065 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.372 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -581.589980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883896 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.002 local terms energy: -154.044854 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.445399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640264 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.002 local terms energy: -156.460546 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -596.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958078 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.014 local terms energy: -158.056964 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -575.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292847 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.068 local terms energy: -150.825749 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.341 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: 245 Temperature: 1.250000 Total energy: -549.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140959 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.002 local terms energy: -129.443905 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -48.295 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -550.133165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521247 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -135.451763 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -463.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.573237 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.497 local terms energy: -105.890587 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.497802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.497802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661376 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.007 local terms energy: -171.700433 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -51.394 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: 246 Temperature: 0.950000 Total energy: -600.130477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791890 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.043 local terms energy: -163.799177 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -596.829676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204253 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.001 local terms energy: -157.112610 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.181581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345386 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.000 local terms energy: -158.765381 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.816811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997602 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.003 local terms energy: -157.560377 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -576.243862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393118 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.003 local terms energy: -142.043883 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.108 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: 246 Temperature: 1.200000 Total energy: -562.408508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722893 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.009 local terms energy: -152.322740 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -560.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.478490 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.001 local terms energy: -138.293957 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -45.544 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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -556.863318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098133 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.007 local terms energy: -142.306016 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.672 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -480.657014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.619547 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.698 local terms energy: -125.622306 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324467 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.156 local terms energy: -171.087760 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542247 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.003 local terms energy: -169.923543 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.689 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.039487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522733 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.001 local terms energy: -155.181695 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -595.463145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612240 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.002 local terms energy: -171.917666 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.225 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -591.675860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079830 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -152.232034 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -568.438046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581377 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.002 local terms energy: -143.479703 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -576.415582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161576 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.211473 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -572.920789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074758 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.278 local terms energy: -149.761633 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -547.609008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.825577 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.017 local terms energy: -133.522466 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -474.593462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.278308 (E_RNA) where: Base-Base interactions energy: -359.828 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.342 local terms energy: -117.108252 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.115964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314742 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.001 local terms energy: -160.092428 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -610.402885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642849 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.000 local terms energy: -169.867970 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -51.708 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: 248 Temperature: 1.000000 Total energy: -603.812511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029992 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.575 local terms energy: -169.514899 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.456908 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.000 local terms energy: -152.573085 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.584300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717699 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.003 local terms energy: -160.503433 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.020766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487087 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.005 local terms energy: -158.841465 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.118 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -581.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057385 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.043 local terms energy: -152.879031 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -559.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030942 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.003 local terms energy: -155.113618 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.485 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -561.271700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571914 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.028 local terms energy: -149.569728 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -483.049855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.645038 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -142.463 Base-Backbone interact. energy: 1.456 local terms energy: -118.450974 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 5.595 (S_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: 249 Temperature: 0.900000 Total energy: -614.274001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.274001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562966 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.167 local terms energy: -170.028102 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -607.278358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685580 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.006 local terms energy: -164.305004 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -602.539612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.744715 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -161.222201 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.740052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923473 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.001 local terms energy: -145.031291 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -587.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955471 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -163.218 Base-Backbone interact. energy: 1.645 local terms energy: -162.727847 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572697 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.001 local terms energy: -146.320730 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.118 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: 249 Temperature: 1.200000 Total energy: -572.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900517 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.025 local terms energy: -142.948050 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -51.181 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -568.043799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591004 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.157 local terms energy: -146.820775 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -561.234665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696148 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -143.915742 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.558 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: 249 Temperature: 1.350000 Total energy: -477.747288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.747288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184005 (E_RNA) where: Base-Base interactions energy: -360.907 where: short stacking energy: -140.267 Base-Backbone interact. energy: 0.543 local terms energy: -119.819481 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -614.840398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042283 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.000 local terms energy: -171.557802 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -52.500 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: 250 Temperature: 0.950000 Total energy: -608.756317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.863031 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -165.378028 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -602.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979003 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.007 local terms energy: -162.884248 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419832 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -152.046660 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -590.162588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305479 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -169.485 Base-Backbone interact. energy: 0.142 local terms energy: -150.119803 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -584.307397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679638 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.055536 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.716470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079770 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -141.488359 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -46.600 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -561.045175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252242 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -160.895 Base-Backbone interact. energy: 0.402 local terms energy: -151.327527 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.374 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -494.549509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293386 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.868 local terms energy: -137.717308 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -544.975856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304361 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.000 local terms energy: -132.918730 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.865 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -612.702871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.895939 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.002 local terms energy: -171.598404 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -618.109285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.109285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.318080 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.001 local terms energy: -173.650725 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -53.499 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.110326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330357 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -159.930366 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.081 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.824624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004970 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.001 local terms energy: -154.719530 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.692 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.854080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333664 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.018 local terms energy: -155.822927 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.108 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.351484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523554 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.016 local terms energy: -156.823093 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -580.655882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069183 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.252 local terms energy: -155.095951 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -580.098674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225325 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.076 local terms energy: -157.157015 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -508.021475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.021475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213574 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -134.736 Base-Backbone interact. energy: -1.453 local terms energy: -128.176260 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -541.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583212 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.002 local terms energy: -138.187198 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.372320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445122 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.956 local terms energy: -167.207730 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -607.916875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387844 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.003 local terms energy: -167.102312 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -602.062565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380737 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.001 local terms energy: -170.738264 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -600.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623441 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.741592 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.108453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295403 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.005 local terms energy: -151.077309 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.409 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -570.225486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843381 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.014 local terms energy: -143.361234 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.313 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -571.168316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419189 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.001 local terms energy: -158.661705 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -561.807108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186716 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -160.864 Base-Backbone interact. energy: 0.006 local terms energy: -148.356730 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.694 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -549.166432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.166432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327382 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.018 local terms energy: -152.014960 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.939 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -498.579781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.579781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.485671 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -138.111 Base-Backbone interact. energy: 2.487 local terms energy: -124.713902 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.921 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -610.678508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875522 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.280 local terms energy: -167.804989 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.402 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.016057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326549 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.241512 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -50.443 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: 253 Temperature: 1.000000 Total energy: -592.857403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016165 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.006 local terms energy: -149.603268 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -588.663089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823686 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.157 local terms energy: -152.828666 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -586.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717724 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.000 local terms energy: -158.228217 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.284 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -573.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450275 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.043 local terms energy: -143.614382 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -49.934 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: 253 Temperature: 1.200000 Total energy: -580.590065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941831 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.002 local terms energy: -153.714137 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -563.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196791 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.002 local terms energy: -144.900229 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -550.712955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934597 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.540 local terms energy: -136.588068 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -486.477433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.613722 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -137.291 Base-Backbone interact. energy: -0.630 local terms energy: -133.385939 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -617.716874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.716874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.858251 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.003 local terms energy: -170.029298 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.718493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020866 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.002 local terms energy: -165.096623 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -586.200266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443541 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.005 local terms energy: -152.672373 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.047 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -592.011333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232009 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.000 local terms energy: -157.938546 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -589.930075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060079 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.182402 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -590.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720357 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.444045 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -571.857574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.857574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984563 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.001 local terms energy: -153.795959 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -563.735132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962326 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.255780 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -554.152780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648094 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.184 local terms energy: -136.203225 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.151 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -501.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527870 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -144.349 Base-Backbone interact. energy: 0.731 local terms energy: -130.335880 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.638 (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: 255 Temperature: 0.900000 Total energy: -612.295543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.494470 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.001 local terms energy: -174.345641 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.363996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550427 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.004 local terms energy: -158.715640 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105730 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.130 local terms energy: -165.621986 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -596.587113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.132549 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.803013 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.332112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521569 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.001 local terms energy: -153.486560 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.466 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -594.577782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756254 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.280 local terms energy: -157.627604 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -566.767097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388549 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.004 local terms energy: -144.577922 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.510 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.886647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371388 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.478 local terms energy: -141.615528 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -48.695 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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -550.430029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818443 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.345 local terms energy: -137.049114 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -483.801634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.099584 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -129.658 Base-Backbone interact. energy: -1.016 local terms energy: -128.562362 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.503639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.503639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667595 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.009 local terms energy: -170.462448 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -52.535 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: 256 Temperature: 0.950000 Total energy: -606.423234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764217 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.005 local terms energy: -163.040157 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.044843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181944 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -167.452876 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.671 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -594.714580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895157 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -155.402818 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -594.812656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159763 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.001 local terms energy: -167.599922 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -579.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829271 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.011 local terms energy: -152.379392 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.529231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055995 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.576 local terms energy: -155.002390 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.639838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397200 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.004 local terms energy: -137.749433 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.968468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.968468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.884831 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -139.600 Base-Backbone interact. energy: -1.164 local terms energy: -106.045833 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -544.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853967 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.006 local terms energy: -144.119653 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.572685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017059 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.134 local terms energy: -166.775729 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.343318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582420 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.157 local terms energy: -166.627425 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.237 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -603.667921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.667921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938532 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -169.843461 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.298 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -596.339616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526188 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.003 local terms energy: -164.159905 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -590.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431569 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.002 local terms energy: -154.852207 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -575.738244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084950 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.012 local terms energy: -147.189126 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -574.545516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788613 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.885 local terms energy: -151.787867 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -571.504198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642588 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.014 local terms energy: -145.029472 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -487.239702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.239702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367036 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -129.078 Base-Backbone interact. energy: 1.006 local terms energy: -140.123647 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -547.991057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347897 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.170 local terms energy: -132.630267 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -617.401720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.401720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.679034 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.001 local terms energy: -170.431160 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.913 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.262520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325671 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -165.497167 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.131476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419287 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.000 local terms energy: -152.967742 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.364 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -604.558606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825249 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.000 local terms energy: -164.519495 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.639 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567291 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.016 local terms energy: -159.434935 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -576.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760822 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.715762 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.022 (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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -567.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417771 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.001 local terms energy: -148.439482 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -569.305303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555728 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.004 local terms energy: -157.524727 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -559.883936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.883936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.553382 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.188946 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.766 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -494.420419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781442 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.727 local terms energy: -116.511454 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -37.921 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -615.341566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.341566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472884 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.003 local terms energy: -170.688475 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.497 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.253211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696234 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.002 local terms energy: -167.446391 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -601.841914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975622 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.005 local terms energy: -161.549602 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -607.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315431 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.123072 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -590.316045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386378 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.043 local terms energy: -152.091792 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.259522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513628 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.007 local terms energy: -156.003250 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.702962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915737 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -160.119 Base-Backbone interact. energy: 0.856 local terms energy: -142.313412 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.899 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -574.861290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183707 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -152.458612 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.999 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -555.199896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530869 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.124 local terms energy: -151.714695 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.789 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -490.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959528 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.255 local terms energy: -130.360169 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -612.115844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.115844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418890 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.001 local terms energy: -162.863313 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -609.339148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591786 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.000 local terms energy: -168.906511 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -603.782300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937862 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.005 local terms energy: -165.190014 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -587.857945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965227 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.002 local terms energy: -160.836714 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -585.316668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921004 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.203 local terms energy: -158.694749 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.585 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -583.634709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063648 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.122 local terms energy: -158.663101 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -570.894544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106276 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.001 local terms energy: -147.860677 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -556.110003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708050 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.010 local terms energy: -142.877479 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -49.703 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -560.902291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998242 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.001 local terms energy: -141.667154 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -469.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984642 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -128.535 Base-Backbone interact. energy: 0.934 local terms energy: -114.850595 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -606.598266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733833 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.001 local terms energy: -161.727275 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.766229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939921 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.280 local terms energy: -161.112353 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.636 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: 261 Temperature: 1.000000 Total energy: -603.854698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005141 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.001 local terms energy: -158.039279 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.512 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -585.836560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058302 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.042 local terms energy: -148.684997 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -591.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437472 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -160.644419 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -576.306611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820276 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.124 local terms energy: -152.619862 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -576.137520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412757 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.220 local terms energy: -151.240198 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.453 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: 261 Temperature: 1.250000 Total energy: -563.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140522 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.002 local terms energy: -153.010879 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -544.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353105 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -147.141 Base-Backbone interact. energy: 0.419 local terms energy: -142.484315 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -47.409 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: 261 Temperature: 1.350000 Total energy: -488.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306721 (E_RNA) where: Base-Base interactions energy: -365.607 where: short stacking energy: -138.021 Base-Backbone interact. energy: 2.101 local terms energy: -129.800722 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 4.830 (S_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: 262 Temperature: 0.900000 Total energy: -609.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248403 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.010 local terms energy: -168.174877 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.413318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710367 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.931626 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.543 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.513082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780936 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.000 local terms energy: -166.170802 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -589.361829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431598 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -157.885869 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -585.864893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028172 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.000 local terms energy: -156.568526 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.382123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651147 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.134 local terms energy: -157.062508 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.347016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.554438 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.141 local terms energy: -150.089050 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -554.108171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707439 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -144.099709 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.257445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740352 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -131.536 Base-Backbone interact. energy: -1.587 local terms energy: -133.190289 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -541.395033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.395033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.939870 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.059 local terms energy: -144.061338 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.128459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206613 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -175.168 Base-Backbone interact. energy: 0.070 local terms energy: -159.523020 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.518 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: 263 Temperature: 0.950000 Total energy: -608.702601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826302 (E_RNA) where: Base-Base interactions energy: -450.200 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.075 local terms energy: -158.551241 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.183 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -602.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.259663 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.189883 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -597.362254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.362254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616091 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.003 local terms energy: -162.289131 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -591.208755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443593 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.001 local terms energy: -149.723184 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -576.947423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328828 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.020 local terms energy: -152.260960 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.783 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -568.540979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995068 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.003 local terms energy: -154.684661 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -566.980978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507786 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -138.693142 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -495.457601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729954 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.986 local terms energy: -127.025846 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -536.712219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174337 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.069 local terms energy: -143.771218 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -606.791116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940667 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -168.468119 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -601.138237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326733 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.007 local terms energy: -159.634590 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.103309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287472 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.291 local terms energy: -153.143396 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.141200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480818 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.039 local terms energy: -151.782266 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.108180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516475 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.043 local terms energy: -163.349037 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -581.158621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326567 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.041 local terms energy: -145.382870 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -579.104130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583835 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.280 local terms energy: -151.076515 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.580 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.254240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470236 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.002 local terms energy: -136.171528 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.559 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -549.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487933 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.006 local terms energy: -132.904968 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -481.732656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.732656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.614447 (E_RNA) where: Base-Base interactions energy: -365.067 where: short stacking energy: -133.063 Base-Backbone interact. energy: -1.907 local terms energy: -118.640050 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 3.882 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.992670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.992670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.173492 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -171.252155 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.206 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -604.967959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259117 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.000 local terms energy: -161.839845 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -593.205913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489378 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.290 local terms energy: -158.188370 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -590.500810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835369 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.000 local terms energy: -159.082949 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -589.076530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207241 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.001 local terms energy: -145.982461 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -51.873 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -576.699514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825568 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.138121 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -561.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534450 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.002 local terms energy: -140.235326 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -570.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427434 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.069 local terms energy: -143.905697 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -549.317688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794976 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.156 local terms energy: -137.387913 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -48.594 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: 265 Temperature: 1.350000 Total energy: -491.996192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.829596 (E_RNA) where: Base-Base interactions energy: -364.174 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.711 local terms energy: -127.943839 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -38.967 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -602.381840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.381840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473381 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.000 local terms energy: -160.600943 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -46.229 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -600.609559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815819 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.004 local terms energy: -155.956911 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871609 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.179 local terms energy: -160.281664 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.095 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.590463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839380 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.240 local terms energy: -152.284113 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -574.416043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623569 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.004 local terms energy: -147.433936 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -579.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893073 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.575 local terms energy: -161.303467 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.911 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -565.335026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746595 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.314 local terms energy: -137.431910 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -557.676317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196629 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -149.017517 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -540.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194694 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.174 local terms energy: -131.051837 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -511.446886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832920 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -137.138 Base-Backbone interact. energy: 0.962 local terms energy: -141.985058 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.712 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -607.932091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021096 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.182 local terms energy: -162.810451 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.054258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441623 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.126 local terms energy: -167.274788 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423157 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.340570 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.911520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155339 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.126 local terms energy: -150.476694 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -49.584 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: 267 Temperature: 1.100000 Total energy: -581.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041340 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.004 local terms energy: -150.379685 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -584.178823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592106 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.006 local terms energy: -150.829166 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -566.443125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939050 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.025 local terms energy: -149.737307 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -562.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179053 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -137.273386 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -46.367 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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -543.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303426 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.022 local terms energy: -139.938761 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -45.144 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -493.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579449 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -129.993 Base-Backbone interact. energy: -1.029 local terms energy: -128.744854 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.461 (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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.571477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819779 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.314 local terms energy: -159.113367 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.000 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: 268 Temperature: 0.950000 Total energy: -598.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141785 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -162.684630 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829107 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.216818 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.898302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327622 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.000 local terms energy: -157.376414 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -579.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.269356 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.002 local terms energy: -155.604029 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.429 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -564.366040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886421 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.002 local terms energy: -139.094621 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.136 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -570.469570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684933 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.002 local terms energy: -156.547076 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.067 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -562.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270149 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.211 local terms energy: -141.197813 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -508.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624085 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.630 local terms energy: -132.487572 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -532.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389536 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -142.191 Base-Backbone interact. energy: 1.069 local terms energy: -135.479346 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.604543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672456 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.000 local terms energy: -161.620061 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.333277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494573 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.124 local terms energy: -164.082085 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -602.538068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769077 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.045 local terms energy: -171.735440 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.028 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -590.815994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445053 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.014 local terms energy: -165.589237 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882581 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.000 local terms energy: -156.917086 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.791809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.943016 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.046 local terms energy: -145.884747 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.252 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -552.295682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431889 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.043 local terms energy: -137.883509 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -44.716 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: 269 Temperature: 1.250000 Total energy: -564.170334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557902 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.007 local terms energy: -143.107991 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -50.400 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -518.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181175 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -142.014 Base-Backbone interact. energy: 1.355 local terms energy: -132.710172 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.839 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -533.101349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766317 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.073 local terms energy: -133.256938 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.642 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -603.952283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.952283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116415 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.041 local terms energy: -165.892046 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -605.318607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523763 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.004 local terms energy: -173.932739 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023393 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.002 local terms energy: -159.486798 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.193 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -591.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248914 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -159.204935 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021339 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.001 local terms energy: -150.883281 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -584.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479938 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.251927 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.017921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518010 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.588 local terms energy: -152.908126 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -554.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616302 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.010 local terms energy: -151.074792 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -545.232318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.591214 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.194 local terms energy: -141.726214 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -46.553 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -500.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.863077 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -144.261 Base-Backbone interact. energy: 0.586 local terms energy: -120.758307 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -38.641 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079873 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.001 local terms energy: -166.405612 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.827 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239616 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.000 local terms energy: -164.168679 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -594.579515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899520 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.001 local terms energy: -168.551194 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -570.460112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321883 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.003 local terms energy: -157.830055 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -593.247033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410715 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.000 local terms energy: -156.770936 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.081 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: 271 Temperature: 1.150000 Total energy: -583.364169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936212 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.006 local terms energy: -147.623414 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.268471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308547 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.537 local terms energy: -154.352347 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -564.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175126 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.004 local terms energy: -151.364256 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -539.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341176 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.404 local terms energy: -135.556234 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -45.463 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -507.618092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.618092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245839 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -139.033 Base-Backbone interact. energy: 3.533 local terms energy: -127.080766 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -40.028 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -615.269943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.269943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439420 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.000 local terms energy: -169.778283 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.358809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798012 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.001 local terms energy: -155.765575 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -602.958026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296994 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.810284 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -581.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242715 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.739943 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.998 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.477223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757984 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.003 local terms energy: -159.353721 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -583.802021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.802021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090455 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -155.422171 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.195 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.335771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865385 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.004 local terms energy: -149.653508 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -561.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358427 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.002 local terms energy: -135.928728 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -496.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028517 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -144.413 Base-Backbone interact. energy: 1.742 local terms energy: -118.834868 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -543.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.210578 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.489 local terms energy: -150.896094 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.023 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -615.107342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.107342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.337119 (E_RNA) where: Base-Base interactions energy: -449.982 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.000 local terms energy: -165.354815 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.794401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097840 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.000 local terms energy: -157.119826 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.222 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -607.579161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900711 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.001 local terms energy: -164.283516 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.716 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -596.538667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767970 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.000 local terms energy: -168.133854 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -590.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385092 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -163.548510 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -579.513650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074478 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -150.976836 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -587.096695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394601 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.015 local terms energy: -161.953189 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -578.373069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673518 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.003 local terms energy: -153.900124 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.700 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: 273 Temperature: 1.300000 Total energy: -504.004559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146882 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -133.222 Base-Backbone interact. energy: 0.482 local terms energy: -127.729662 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 4.142 (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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -550.264034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857412 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.001 local terms energy: -144.633372 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.577500 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.002 local terms energy: -165.008660 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.144 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813277 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.000 local terms energy: -163.704249 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -590.363235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814784 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.043 local terms energy: -152.401041 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.481 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.285737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569239 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.000 local terms energy: -160.069121 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.967 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.777990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098088 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.413 local terms energy: -150.800307 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.525 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -571.655340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016392 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.020 local terms energy: -150.911180 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.131 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -581.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252367 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.008 local terms energy: -152.489497 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -570.428254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798426 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.043 local terms energy: -146.636419 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -558.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032127 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -131.947059 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -48.020 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -489.347232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.347232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.662738 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -134.299 Base-Backbone interact. energy: -1.153 local terms energy: -137.972686 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -609.161532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380351 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.042 local terms energy: -161.601183 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.018376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405883 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.006 local terms energy: -169.534564 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -593.463384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580459 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.003 local terms energy: -147.120269 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.127 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -592.336020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666721 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.001 local terms energy: -157.776863 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244058 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -158.804993 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.211 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -579.056510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313029 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -148.341381 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.777 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: 275 Temperature: 1.200000 Total energy: -556.314460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214976 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -150.922348 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.313 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -558.546271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915221 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.049 local terms energy: -142.718650 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -566.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395848 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.001 local terms energy: -148.771024 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.840 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -502.664109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.405830 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.240 local terms energy: -132.003305 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -38.353 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.302360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420685 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.004 local terms energy: -164.830201 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.662 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.994177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.994177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299374 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -161.062199 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.549539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798263 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.874352 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481186 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.291 local terms energy: -156.520117 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.505 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -592.774950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894165 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -169.274 Base-Backbone interact. energy: 0.365 local terms energy: -159.275106 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.547 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -564.677749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059919 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.149 local terms energy: -148.622489 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.562 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -579.925030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393211 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.001 local terms energy: -153.250897 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -559.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333610 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.002 local terms energy: -129.562174 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -524.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318275 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.924 local terms energy: -121.075694 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -544.204147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900230 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.002 local terms energy: -136.137637 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.162505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387412 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.000 local terms energy: -161.217697 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.641 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.354152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658413 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.000 local terms energy: -157.556000 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -591.425903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604758 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.151 local terms energy: -159.550820 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -599.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582250 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.000 local terms energy: -155.821463 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -573.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102251 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.055 local terms energy: -148.068563 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.526092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686973 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.003 local terms energy: -137.982794 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -568.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334224 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.002 local terms energy: -147.685071 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -561.112485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547599 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.631 local terms energy: -135.597531 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -502.925651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.925651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248015 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -138.431 Base-Backbone interact. energy: 1.524 local terms energy: -138.425617 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -546.471148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238502 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.004 local terms energy: -142.524139 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -613.928719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.928719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956887 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -172.813543 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -53.078 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.354210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513389 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.224158 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -591.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705577 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.005 local terms energy: -163.426904 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -589.556200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789188 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.002 local terms energy: -149.517527 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.328 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -577.730359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862337 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -154.885822 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.711 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.947780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294152 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.228 local terms energy: -152.323038 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.871 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.286633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518622 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.413 local terms energy: -138.092269 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.859 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -575.303769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687896 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.002 local terms energy: -154.844638 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -558.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664869 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.002 local terms energy: -139.367356 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -461.055669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.055669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555976 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.763 local terms energy: -125.140452 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582004 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.001 local terms energy: -164.675212 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.766270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822267 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.009 local terms energy: -155.124542 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.562360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771209 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.128 local terms energy: -157.794779 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.508407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950372 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.042 local terms energy: -148.278374 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.193 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -586.279736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811534 (E_RNA) where: Base-Base interactions energy: -434.239 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.125 local terms energy: -152.447678 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -573.190735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310519 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.173 local terms energy: -139.754246 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.417 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.030854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269041 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -162.868 Base-Backbone interact. energy: 1.482 local terms energy: -143.613117 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -48.883 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: 279 Temperature: 1.250000 Total energy: -562.251150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646748 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.240 local terms energy: -148.282732 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -555.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140597 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.003 local terms energy: -146.142694 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -472.686273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.932197 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -125.357 Base-Backbone interact. energy: 0.093 local terms energy: -124.519452 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460046 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -157.286365 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -608.202469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559226 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -173.137 Base-Backbone interact. energy: 0.220 local terms energy: -164.394304 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -51.866 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: 280 Temperature: 1.000000 Total energy: -594.571642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.571642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778029 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.084 local terms energy: -154.535546 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.253386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732447 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.123 local terms energy: -159.979378 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -587.066860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355676 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.019 local terms energy: -158.748391 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -573.464958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628722 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.002 local terms energy: -145.088295 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -563.548039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115477 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.003 local terms energy: -143.459427 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -568.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591693 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.125 local terms energy: -157.779699 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -555.819481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358326 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.377 local terms energy: -135.799927 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -49.890 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -487.205235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.205235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876819 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -128.044 Base-Backbone interact. energy: -1.024 local terms energy: -127.783111 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -606.446158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507859 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.043 local terms energy: -172.547124 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -594.211005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397419 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.161 local terms energy: -156.210641 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.005794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158120 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.353519 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.055 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: 281 Temperature: 1.050000 Total energy: -596.279309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477163 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.238 local terms energy: -157.760234 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.402 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -583.688341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752711 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.205187 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.383304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713293 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.011 local terms energy: -155.014830 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790460 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.421 local terms energy: -155.593017 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -560.990197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124077 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.593 local terms energy: -135.553246 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.134 (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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -554.148667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712739 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.124 local terms energy: -145.133399 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.999 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -480.979299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.979299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.167258 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.471 local terms energy: -111.627552 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.320 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.498600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706680 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.003 local terms energy: -161.579739 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.218 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.276258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400146 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.004 local terms energy: -160.114113 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.106 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: 282 Temperature: 1.000000 Total energy: -597.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624754 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.001 local terms energy: -150.894038 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -597.456067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526317 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.001 local terms energy: -159.561261 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 1.070 (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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -581.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172100 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -147.880617 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -586.573033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969832 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.308 local terms energy: -153.562846 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -567.700432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.700432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147666 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.002 local terms energy: -143.953780 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -567.698487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639608 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.239 local terms energy: -153.282992 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -565.575044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796816 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.309604 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -495.061259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.707610 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -134.230 Base-Backbone interact. energy: 3.202 local terms energy: -124.543244 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -37.604 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -611.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614110 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.001 local terms energy: -163.153456 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398536 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.003 local terms energy: -170.754152 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.797 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -584.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830888 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.012 local terms energy: -151.821408 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -582.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418310 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.006 local terms energy: -152.420343 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -589.615039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.912019 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.002 local terms energy: -154.872084 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -585.270022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550091 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.005 local terms energy: -153.127406 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -571.840523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422422 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.736212 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -570.545373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089406 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.003 local terms energy: -146.142906 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -551.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647523 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.314 local terms energy: -146.285217 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.682 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: 283 Temperature: 1.350000 Total energy: -497.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845313 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -133.830 Base-Backbone interact. energy: -1.505 local terms energy: -125.373707 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.839 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.660855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821419 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.006 local terms energy: -167.256929 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.704 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.115557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283686 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.041 local terms energy: -166.114282 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472650 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.098 local terms energy: -157.416208 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.095870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235488 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.006 local terms energy: -145.111356 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.140 (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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -592.371105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644926 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.002 local terms energy: -160.085536 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.905 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -583.211425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468307 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.002 local terms energy: -155.477327 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -568.218704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568177 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -144.508805 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -553.514464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863928 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.069 local terms energy: -141.284538 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -548.541603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786788 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.002 local terms energy: -135.241044 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -10.213 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -502.850686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.850686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.013647 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.241 local terms energy: -130.929710 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.016145 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -172.076 Base-Backbone interact. energy: 0.269 local terms energy: -169.492091 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -52.325 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: 285 Temperature: 0.950000 Total energy: -606.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191032 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.001 local terms energy: -158.038043 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -589.355929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603401 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.068 local terms energy: -157.639836 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -592.716360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964579 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.123 local terms energy: -146.977014 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -579.461518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338501 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.008 local terms energy: -154.255102 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.656 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -573.124913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514746 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.002 local terms energy: -147.533431 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -576.276061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598216 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.182 local terms energy: -146.597623 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -565.516233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027890 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.398323 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -555.024135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474836 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.409 local terms energy: -142.341714 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -508.740777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938918 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -140.269 Base-Backbone interact. energy: 0.044 local terms energy: -115.057697 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -35.007 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.941183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033017 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -164.780161 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -604.911633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673877 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.911217 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.688 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.592908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926555 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.058 local terms energy: -154.148487 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -588.620787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830371 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.041 local terms energy: -155.858416 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -588.036215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313254 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -166.850 Base-Backbone interact. energy: 1.129 local terms energy: -159.060724 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.205423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485868 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -146.742624 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655442 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.162562 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -562.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213941 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.008 local terms energy: -131.129380 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.644 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -536.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100821 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.031 local terms energy: -131.195381 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.988 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: 286 Temperature: 1.350000 Total energy: -493.124671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.734233 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.061 local terms energy: -108.393025 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.707 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.862385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.862385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264969 (E_RNA) where: Base-Base interactions energy: -446.209 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.000 local terms energy: -167.056138 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942850 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.004 local terms energy: -163.225880 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.763995 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.001 local terms energy: -156.690504 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021289 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.000 local terms energy: -161.922876 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -583.632210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851266 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.032 local terms energy: -146.515903 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -52.501 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -588.798401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913992 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -150.774944 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.255 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -558.546185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071815 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.014 local terms energy: -145.496127 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -576.927973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105055 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -149.573331 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -52.198 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -547.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870081 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.011 local terms energy: -133.435456 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -506.523162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967009 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -145.772 Base-Backbone interact. energy: 1.814 local terms energy: -126.474503 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.341 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.398166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.398166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.671713 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.290 local terms energy: -165.284910 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.461217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.589868 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.022 local terms energy: -164.185945 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -586.392246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542487 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.410384 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.615 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -584.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217462 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.177 local terms energy: -154.077919 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.166813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472289 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.798081 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526202 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.126 local terms energy: -144.978272 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -569.823073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959286 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.299 local terms energy: -145.508608 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.881 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -571.604044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918202 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.046 local terms energy: -145.728500 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.933 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -551.425469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630317 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.001 local terms energy: -134.299148 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -493.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489690 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -134.083 Base-Backbone interact. energy: 2.304 local terms energy: -129.492230 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.927 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -613.371496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.696857 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -174.164559 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -588.972573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202825 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.002 local terms energy: -147.451385 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.207 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459793 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.157 local terms energy: -160.087624 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.557 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -600.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062923 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -168.292557 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.177 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -580.642557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100218 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.058 local terms energy: -144.046881 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388155 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.012 local terms energy: -151.515607 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -585.382234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603687 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -161.646 Base-Backbone interact. energy: 0.183 local terms energy: -155.987857 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -552.567591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698531 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.001 local terms energy: -138.892997 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -564.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463485 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.003 local terms energy: -141.166361 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -478.257679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.257679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.790976 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.309 local terms energy: -121.886693 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.188436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506347 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.000 local terms energy: -168.466653 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -588.819211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032302 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.600893 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.193007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502589 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.003 local terms energy: -153.011580 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.368 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.820364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226904 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.003 local terms energy: -153.325685 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -49.393 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -595.280236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861025 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.003 local terms energy: -160.755737 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.263 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -585.324716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473642 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.006 local terms energy: -157.057650 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.605 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -559.199498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486889 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.003 local terms energy: -144.285369 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -571.732324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089973 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.008 local terms energy: -143.356209 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -567.352165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.352165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714243 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.291 local terms energy: -147.870663 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -470.363319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958423 (E_RNA) where: Base-Base interactions energy: -342.612 where: short stacking energy: -128.123 Base-Backbone interact. energy: -0.894 local terms energy: -129.452070 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -38.075 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.299653 (E_RNA) where: Base-Base interactions energy: -451.935 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.574 local terms energy: -160.789764 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.275863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676115 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.125 local terms energy: -167.911018 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820770 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.018 local terms energy: -158.601393 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657756 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.016 local terms energy: -152.902719 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.938 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.904260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154423 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.239 local terms energy: -145.210462 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.951 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.881374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226386 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.008 local terms energy: -157.056138 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -572.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283100 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.002 local terms energy: -149.085381 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -45.636 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -567.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.786161 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.006 local terms energy: -147.663958 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -563.403888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953330 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.001 local terms energy: -145.479192 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -50.648 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: 291 Temperature: 1.350000 Total energy: -492.978646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.771474 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -135.046 Base-Backbone interact. energy: 1.609 local terms energy: -130.942242 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -35.646 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482591 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.002 local terms energy: -167.365587 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774463 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.412 local terms energy: -159.967032 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -47.964 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: 292 Temperature: 1.000000 Total energy: -586.178670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227870 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.004 local terms energy: -154.598528 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -580.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.089472 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -143.948834 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.737916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972464 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.002 local terms energy: -152.680344 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -580.919881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207221 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.188 local terms energy: -156.844836 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -570.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653138 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.079 local terms energy: -151.349907 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.454 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -569.157375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386353 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.003 local terms energy: -150.305821 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.134 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -571.097432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467919 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -149.546564 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.277 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -481.174427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403746 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.204 local terms energy: -120.693906 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -616.272530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.272530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323089 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.002 local terms energy: -163.462820 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -596.493646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.493646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820286 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.159629 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.349 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.535807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880973 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.003 local terms energy: -163.591272 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.965 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826333 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.015 local terms energy: -157.254768 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.429 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -589.225205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643077 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.003 local terms energy: -149.949560 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.581 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -578.664614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897182 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.156 local terms energy: -155.691258 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -576.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934520 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -164.790 Base-Backbone interact. energy: 0.471 local terms energy: -152.650830 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.221910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673597 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.001 local terms energy: -145.486775 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -544.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.890187 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.017 local terms energy: -126.568740 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -49.749 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: 293 Temperature: 1.350000 Total energy: -460.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192961 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.957 local terms energy: -107.344883 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -8.860 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.976353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400396 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.000 local terms energy: -163.967059 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.193 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.543419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671860 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.003 local terms energy: -163.528220 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237582 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -161.509376 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.672 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -591.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573890 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.188387 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -585.357887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514174 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.002 local terms energy: -157.883809 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.227103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429072 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.122 local terms energy: -154.749293 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -574.995723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124824 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -153.822641 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -51.201 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: 294 Temperature: 1.250000 Total energy: -561.838069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430993 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.018 local terms energy: -147.806203 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -494.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738897 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -138.566 Base-Backbone interact. energy: 4.062 local terms energy: -122.203069 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -539.206890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497253 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.009 local terms energy: -145.669282 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.538 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: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -609.964181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.964181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080130 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.000 local terms energy: -168.023259 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.605417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.605417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104614 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.041 local terms energy: -165.950400 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.873 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -593.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693084 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.000 local terms energy: -157.338836 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.413 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -589.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778309 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -159.814879 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.831 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -590.125708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286162 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -157.535871 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -585.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946211 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.000 local terms energy: -154.460423 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.579 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -572.555582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763115 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.000 local terms energy: -153.843653 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -554.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470102 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.044 local terms energy: -145.046908 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -503.550302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763605 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.174 local terms energy: -129.815925 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.517 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -552.631490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026196 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.001 local terms energy: -139.884778 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -610.550192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.745988 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.002 local terms energy: -170.670487 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -595.557415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584922 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.646142 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.431 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -597.057736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235048 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.125 local terms energy: -156.885352 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -588.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618949 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.239 local terms energy: -160.212340 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.121 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.004477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535027 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.164 local terms energy: -157.170870 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.864 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.922006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.922006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087234 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -145.079065 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.708302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944906 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.007 local terms energy: -145.792499 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -569.070994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465925 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.577 local terms energy: -153.540772 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -552.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185947 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.000 local terms energy: -140.441464 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -513.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013292 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -142.300 Base-Backbone interact. energy: 1.441 local terms energy: -125.824659 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.910335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090754 (E_RNA) where: Base-Base interactions energy: -451.824 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.265699 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.757775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224747 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.002 local terms energy: -156.345456 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.828450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387663 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.002 local terms energy: -155.758497 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.955103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.028637 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.010 local terms energy: -156.379560 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.882328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155603 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.003 local terms energy: -165.733127 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -567.261328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666182 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.623907 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -574.381360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616846 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.000 local terms energy: -148.216696 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.766 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: 297 Temperature: 1.250000 Total energy: -565.915652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323454 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.723 local terms energy: -141.707800 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -571.687491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069839 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.214 local terms energy: -145.678729 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -507.725750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072150 (E_RNA) where: Base-Base interactions energy: -367.944 where: short stacking energy: -128.067 Base-Backbone interact. energy: 3.231 local terms energy: -143.359056 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.126 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.004395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437769 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.042 local terms energy: -158.610660 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.308 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.124641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442884 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.179614 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.263 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -597.748881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282261 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.215 local terms energy: -156.727485 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.976 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.961361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152904 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.001 local terms energy: -154.428130 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -573.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140582 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.007 local terms energy: -142.212616 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -581.735196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021192 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.112332 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.243687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837167 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -142.320189 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -562.125391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429055 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.001 local terms energy: -138.663566 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -51.367 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -559.735306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046276 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.011 local terms energy: -145.538379 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -486.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092168 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.238 local terms energy: -125.189502 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.226945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330981 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.001 local terms energy: -169.248620 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.268233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.268233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491180 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.000 local terms energy: -160.730421 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -49.668 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -602.766193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077243 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -162.559488 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.177 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -591.559281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679633 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -160.348510 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -575.342204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764508 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -161.759 Base-Backbone interact. energy: 0.183 local terms energy: -152.652832 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -583.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811617 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.006 local terms energy: -150.633856 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.027852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427382 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.001 local terms energy: -141.808986 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -571.590958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657966 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.083 local terms energy: -153.818771 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.309 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -557.650122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770646 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -135.844529 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -492.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.387081 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -131.809 Base-Backbone interact. energy: 0.042 local terms energy: -137.487035 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -605.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787751 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.617 local terms energy: -162.576124 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.125029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341905 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -151.584987 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -596.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013194 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -165.341294 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.445 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: 300 Temperature: 1.050000 Total energy: -587.598439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738413 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.001 local terms energy: -162.610797 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -592.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094346 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.892488 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.423574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865961 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.002 local terms energy: -145.677711 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.086 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -561.536815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078305 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.001 local terms energy: -149.535306 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.965 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.767162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022712 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.001 local terms energy: -130.602489 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -561.371220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834065 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -146.964130 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -480.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.565140 (E_RNA) where: Base-Base interactions energy: -361.257 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.669 local terms energy: -120.638922 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.613436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140619 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.002 local terms energy: -166.142182 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.014002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212851 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.123 local terms energy: -163.945682 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -608.536975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.536975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801818 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.006 local terms energy: -172.630906 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979212 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -168.525 Base-Backbone interact. energy: 1.007 local terms energy: -155.337147 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.516 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109769 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.016 local terms energy: -157.797294 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.176459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394375 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.199 local terms energy: -145.817427 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.723 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.889793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258170 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.002 local terms energy: -153.350680 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -551.194109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370437 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.001 local terms energy: -137.333249 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -558.544836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843839 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.001 local terms energy: -148.798018 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -470.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.575783 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.106 local terms energy: -115.986318 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.119954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250997 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.007 local terms energy: -158.991699 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -614.819453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974171 (E_RNA) where: Base-Base interactions energy: -450.465 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.008 local terms energy: -164.501067 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -52.384 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -599.799720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101843 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.298 local terms energy: -164.808771 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.704 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -592.107186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554590 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.000 local terms energy: -160.116425 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.212 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -586.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469204 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.000 local terms energy: -159.608538 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.579 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: 302 Temperature: 1.150000 Total energy: -565.075918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192873 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -163.172 Base-Backbone interact. energy: 0.742 local terms energy: -148.709144 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -577.499895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914362 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.141 local terms energy: -155.055696 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -562.885341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096266 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.004 local terms energy: -141.988522 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -46.778 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: 302 Temperature: 1.300000 Total energy: -569.269220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646661 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.810504 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -495.895629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924109 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -134.114 Base-Backbone interact. energy: 1.814 local terms energy: -129.308976 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.028 (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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.056606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.056606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.196253 (E_RNA) where: Base-Base interactions energy: -451.278 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.043 local terms energy: -160.875318 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201487 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.059614 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.154 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457495 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.001 local terms energy: -158.021223 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.247 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -598.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769433 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.002 local terms energy: -164.919805 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -588.154180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525087 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -148.579035 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -583.292089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590282 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.291 local terms energy: -158.363135 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.025 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377002 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.003 local terms energy: -146.391442 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -557.897354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273002 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -137.691526 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -557.034490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237984 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.001 local terms energy: -134.820098 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -476.141433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098372 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -140.992 Base-Backbone interact. energy: 3.846 local terms energy: -112.145615 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -33.726 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795982 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.003 local terms energy: -155.188455 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -596.783889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873364 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.003 local terms energy: -162.120094 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.725 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.500332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576284 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.001 local terms energy: -159.433771 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998434 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -163.961352 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.326 (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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -580.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840939 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.002 local terms energy: -150.226059 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -594.718910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260182 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.097829 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -567.472498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662955 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.632 local terms energy: -152.947450 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -551.390129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681087 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.043 local terms energy: -141.604135 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -553.105765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678690 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -137.807479 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.813226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.813226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.605136 (E_RNA) where: Base-Base interactions energy: -360.674 where: short stacking energy: -133.802 Base-Backbone interact. energy: 2.350 local terms energy: -127.281405 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.486389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636203 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -164.756160 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -605.471242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651466 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.764802 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.811711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077070 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.003 local terms energy: -161.282563 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -590.921462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378180 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -149.733863 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -576.325372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783820 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.281 local terms energy: -151.552479 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.449 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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.928137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478358 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.004 local terms energy: -144.842959 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -569.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440476 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.002 local terms energy: -141.715237 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.559 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -555.324503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.463450 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.005 local terms energy: -146.544592 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -553.403778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952625 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.128 local terms energy: -153.040832 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -479.702596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.702596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222663 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -135.466 Base-Backbone interact. energy: 0.532 local terms energy: -123.095355 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -615.493638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.493638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615648 (E_RNA) where: Base-Base interactions energy: -451.405 where: short stacking energy: -174.988 Base-Backbone interact. energy: -0.001 local terms energy: -164.373671 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -610.593472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769648 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.000 local terms energy: -165.401407 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.717824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939022 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.002 local terms energy: -157.882160 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -589.242411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799841 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.005 local terms energy: -159.648805 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.820 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -586.624740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777084 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.003 local terms energy: -147.965962 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -582.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072987 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.003 local terms energy: -154.827608 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180376 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.017 local terms energy: -150.773881 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -566.486411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002638 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.157 local terms energy: -156.597334 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.877 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -554.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804248 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.123 local terms energy: -142.630329 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -482.813034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500154 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -138.412 Base-Backbone interact. energy: 3.063 local terms energy: -126.525840 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.944442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238861 (E_RNA) where: Base-Base interactions energy: -447.786 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.122 local terms energy: -164.976650 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -616.587157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.587157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.659297 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.289 local terms energy: -171.899951 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.679807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825089 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -151.333202 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.406 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720445 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.179080 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088108 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.000 local terms energy: -151.661804 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -47.071 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.194563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488408 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.010 local terms energy: -149.288740 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.276 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -560.390100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963093 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.361 local terms energy: -143.101948 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -563.975079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070083 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.003 local terms energy: -140.427780 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.025 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -551.291918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696518 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.001 local terms energy: -134.362383 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -484.637203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.637203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607386 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.657 local terms energy: -131.926676 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.929477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167993 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.002 local terms energy: -166.370650 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.803448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.803448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.247819 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.003 local terms energy: -173.470236 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.444 (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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088183 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.005 local terms energy: -153.042251 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980449 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -139.943038 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -582.143441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603148 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -158.205208 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -574.497052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742389 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.166 local terms energy: -151.472410 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.521035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873645 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.004 local terms energy: -147.961508 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.237 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -573.632066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881860 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.001 local terms energy: -155.395586 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.189 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -561.436613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.860130 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.019 local terms energy: -141.087611 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -489.116731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746211 (E_RNA) where: Base-Base interactions energy: -377.009 where: short stacking energy: -137.222 Base-Backbone interact. energy: 0.630 local terms energy: -113.366720 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.708291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900328 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.005 local terms energy: -165.997686 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.541242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779975 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.002 local terms energy: -162.408958 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.235 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: 309 Temperature: 1.000000 Total energy: -598.364940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587628 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.217507 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105311 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.004 local terms energy: -155.523982 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -591.031736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546995 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -162.767620 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -584.382114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497216 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.012 local terms energy: -150.768289 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.508 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.314651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516178 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.001 local terms energy: -157.542586 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -569.683096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963493 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.002 local terms energy: -147.832899 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -563.794277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169702 (E_RNA) where: Base-Base interactions energy: -413.915 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.249 local terms energy: -150.005990 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.125 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: 309 Temperature: 1.350000 Total energy: -505.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.465361 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -143.745 Base-Backbone interact. energy: 2.728 local terms energy: -123.106540 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.706587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789465 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.163 local terms energy: -164.773810 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.220968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382385 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.609 local terms energy: -159.839025 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -591.164729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484264 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.004 local terms energy: -158.365403 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -588.572377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850620 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -158.260610 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.094 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -584.792738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066134 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.237318 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -574.569179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821313 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.001 local terms energy: -160.197870 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.458 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -570.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444213 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.157 local terms energy: -144.268151 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -565.933349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050750 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.005 local terms energy: -142.395303 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -554.490934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764632 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.001 local terms energy: -133.851059 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.218 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -500.581304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966154 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -133.521 Base-Backbone interact. energy: 0.087 local terms energy: -125.335511 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.877 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -614.718626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011534 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.041 local terms energy: -170.455366 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -596.967858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365154 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.004 local terms energy: -161.830629 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.951 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -597.006270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182297 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.000 local terms energy: -151.513627 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -590.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860885 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.009 local terms energy: -149.865432 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -582.708746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787184 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.002 local terms energy: -154.443033 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -565.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770014 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.001 local terms energy: -153.347464 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -575.700618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894483 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.239 local terms energy: -149.518047 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.550 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.875483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.875483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481994 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.008 local terms energy: -156.772718 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -560.421584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766992 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.000 local terms energy: -144.660832 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.146 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: 311 Temperature: 1.350000 Total energy: -498.220989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801171 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -135.180 Base-Backbone interact. energy: -0.656 local terms energy: -124.689349 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -41.346 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091273 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.001 local terms energy: -166.921801 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -602.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335550 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.000 local terms energy: -163.856579 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -606.516328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753567 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.123 local terms energy: -162.589043 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -591.208203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259240 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.002 local terms energy: -157.836128 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -586.586608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935363 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -155.023873 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.130 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -575.005316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548660 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.200 local terms energy: -152.478691 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -47.410 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -576.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987648 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.034 local terms energy: -158.125575 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -568.118194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701522 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.009 local terms energy: -149.466634 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -559.553434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.553434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037397 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.008 local terms energy: -145.849730 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -492.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269401 (E_RNA) where: Base-Base interactions energy: -357.736 where: short stacking energy: -126.927 Base-Backbone interact. energy: 0.630 local terms energy: -137.163349 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -602.337510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658449 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -162.331959 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -599.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986169 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.942458 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.451 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.436884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995329 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -168.072416 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.909 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -578.741559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276053 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -147.530808 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291336 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.004 local terms energy: -167.015836 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.641 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787433 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.001 local terms energy: -153.856813 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.705 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -569.727665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275308 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -144.299711 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.868 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -561.382486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651217 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.021 local terms energy: -147.605389 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.846 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -559.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452822 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.001 local terms energy: -142.814263 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -487.431429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.686986 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -129.402 Base-Backbone interact. energy: 7.539 local terms energy: -135.863846 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.482 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -615.284704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.284704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343542 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.003 local terms energy: -175.059407 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.674563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042635 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -165.008406 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -599.086114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145072 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.005 local terms energy: -151.784420 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.459 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.384734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515334 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.002 local terms energy: -156.615637 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.620541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877233 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -145.822493 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.200132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697542 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.721566 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -565.143373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.143373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043475 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.590 local terms energy: -142.797064 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901321 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -139.062020 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.777 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -554.127297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.453148 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.001 local terms energy: -139.032037 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -499.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538876 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.721 local terms energy: -145.005798 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -614.661857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.770635 (E_RNA) where: Base-Base interactions energy: -448.457 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.001 local terms energy: -166.312423 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.321 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.531534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571744 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.043 local terms energy: -166.766224 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -608.227774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.227774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659391 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.001 local terms energy: -168.275394 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -595.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106557 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.000 local terms energy: -161.007168 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -572.640311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737354 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.164992 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -568.669374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885610 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -148.407115 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -565.569834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885360 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.004 local terms energy: -143.854492 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -567.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324992 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.428 local terms energy: -145.094109 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.606 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -565.103735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513149 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.002 local terms energy: -145.268555 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.288 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -487.885746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998394 (E_RNA) where: Base-Base interactions energy: -365.347 where: short stacking energy: -137.948 Base-Backbone interact. energy: 0.048 local terms energy: -123.699448 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.706192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854788 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.003 local terms energy: -170.323410 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -610.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061620 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.002 local terms energy: -170.657780 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.602040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801589 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.074 local terms energy: -151.298521 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.926379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200264 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -159.198194 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.446 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -575.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417271 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.620 local terms energy: -149.694708 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.027 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -579.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810807 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.041 local terms energy: -152.509179 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -580.062705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185964 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.004 local terms energy: -151.945001 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -565.130965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846414 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.004 local terms energy: -147.952876 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -50.922 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -518.595187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995513 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -133.549 Base-Backbone interact. energy: 1.470 local terms energy: -146.382272 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.849 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -545.332275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.948187 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.002 local terms energy: -139.997509 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -48.282 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -611.038739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115817 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.041 local terms energy: -169.228824 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.118 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -589.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087854 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.169 local terms energy: -151.726377 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299298 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.004 local terms energy: -147.582164 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -589.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440342 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.001 local terms energy: -161.487864 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -577.468624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.468624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770909 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.001 local terms energy: -147.376455 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.551 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -575.428607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730529 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.007 local terms energy: -151.097063 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -581.502839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734820 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.011 local terms energy: -157.934232 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.422 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -572.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843833 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.042 local terms energy: -147.565416 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -518.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.711097 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -142.001 Base-Backbone interact. energy: -1.011 local terms energy: -134.171175 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -558.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229036 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.280 local terms energy: -143.508118 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -613.205521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.340163 (E_RNA) where: Base-Base interactions energy: -454.649 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.690455 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.204655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335555 (E_RNA) where: Base-Base interactions energy: -450.667 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.003 local terms energy: -146.665677 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -47.965 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -601.395827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478663 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.000 local terms energy: -161.455687 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -580.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786914 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.280 local terms energy: -159.278697 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -581.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579856 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.002 local terms energy: -155.297732 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.346 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: 318 Temperature: 1.150000 Total energy: -576.911010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317346 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.835220 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.385 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -576.345128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625214 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.004 local terms energy: -152.970516 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.823 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -558.207832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871235 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.011 local terms energy: -146.557654 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -561.963256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364271 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.001 local terms energy: -144.618031 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -509.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.545460 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -144.369 Base-Backbone interact. energy: 2.374 local terms energy: -132.460438 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.975 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.279365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.279365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406205 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.848340 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.872 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: 319 Temperature: 0.950000 Total energy: -601.226882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518247 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.046 local terms energy: -159.154163 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.565 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -592.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570812 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.122 local terms energy: -162.814977 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -592.380717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438011 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.003 local terms energy: -154.532731 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -577.004839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203612 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.001 local terms energy: -146.008286 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.229737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428894 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.289 local terms energy: -149.621579 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.378 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -571.085849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543042 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.631 local terms energy: -143.446267 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -573.487536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741001 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -148.455116 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -563.577843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824889 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.006 local terms energy: -148.232953 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -506.691154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.723600 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.660 local terms energy: -142.546604 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -39.510 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.486145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582336 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -163.637914 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.969 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -598.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832537 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.000 local terms energy: -154.520894 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.408902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.936357 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.004 local terms energy: -155.985653 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.057 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.775791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154356 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.123 local terms energy: -146.494787 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -595.427744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807465 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.122 local terms energy: -157.544213 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -581.155640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218524 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.002 local terms energy: -150.126596 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -50.015 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172621 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -150.841886 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845114 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.008 local terms energy: -146.998551 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -522.246283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801433 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -146.021 Base-Backbone interact. energy: 1.168 local terms energy: -132.252974 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -548.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935101 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.002 local terms energy: -145.676975 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.213514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361996 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.002 local terms energy: -162.980864 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -597.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655249 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.281 local terms energy: -155.700187 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.229 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -583.742323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051164 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -158.544409 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.330941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.330941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630628 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.004 local terms energy: -152.025728 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -584.354268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563353 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.122 local terms energy: -152.277558 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -564.405450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738277 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.013 local terms energy: -145.807412 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.550 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -574.750257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878771 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.002 local terms energy: -146.376854 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -551.294918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600989 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -131.427386 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -498.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610833 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.336 local terms energy: -135.550563 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -554.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878711 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.002 local terms energy: -136.200196 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -50.320 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113514 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.005 local terms energy: -162.573594 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -53.148 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.832107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111104 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.002 local terms energy: -162.402034 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -47.815 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.184093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554556 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.291 local terms energy: -157.040801 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -584.308718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589082 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.003 local terms energy: -159.705944 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.002447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340396 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.302 local terms energy: -149.909310 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -47.620 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -570.274794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818745 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.149 local terms energy: -146.037188 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -554.891785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167985 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.006 local terms energy: -136.801398 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -565.640714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819315 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -147.039342 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.244 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -550.641533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919131 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.007 local terms energy: -132.093257 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -44.294 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: 322 Temperature: 1.350000 Total energy: -517.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.320494 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -143.947 Base-Backbone interact. energy: 3.423 local terms energy: -142.237928 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.374 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.333501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527615 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.000 local terms energy: -168.537580 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.011 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: 323 Temperature: 0.950000 Total energy: -603.475821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735036 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.209424 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.450 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: 323 Temperature: 1.000000 Total energy: -606.261876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554656 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.003 local terms energy: -163.835757 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.874859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958728 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -147.825399 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756625 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.002 local terms energy: -154.602403 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -574.335475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570616 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.004 local terms energy: -151.047337 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -566.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469668 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.004 local terms energy: -144.477605 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.186 (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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -569.618583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050271 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -152.250299 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.432 (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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -556.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217662 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -156.761 Base-Backbone interact. energy: 0.828 local terms energy: -138.074928 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -45.564 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -489.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938721 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.194 local terms energy: -132.746226 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.348875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475438 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.429054 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.097443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232281 (E_RNA) where: Base-Base interactions energy: -445.007 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.000 local terms energy: -160.225409 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.250799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855266 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.041 local terms energy: -164.191459 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.901 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -586.267730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464321 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.496365 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744063 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.002 local terms energy: -147.292638 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -560.374822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564017 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.287 local terms energy: -156.235096 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -561.933864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047417 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.001 local terms energy: -141.544798 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -572.595673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892402 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.006 local terms energy: -153.741686 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.812 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -564.836195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013189 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.123 local terms energy: -140.051295 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -491.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208379 (E_RNA) where: Base-Base interactions energy: -367.539 where: short stacking energy: -139.102 Base-Backbone interact. energy: -0.753 local terms energy: -126.916767 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.615110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734905 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -163.969689 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.982110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315641 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.917728 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.104 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: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -595.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848704 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.571336 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.735 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -578.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742972 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -146.872420 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.341 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -583.109293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404751 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.123 local terms energy: -157.195890 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -569.460272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759236 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.007 local terms energy: -154.233541 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -48.077 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.827162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106692 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.239 local terms energy: -141.749833 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -559.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579176 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.042 local terms energy: -142.633625 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -565.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522545 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.008 local terms energy: -144.634521 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.729 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -478.589723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.662053 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -136.588 Base-Backbone interact. energy: 3.482 local terms energy: -113.613181 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -611.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619567 (E_RNA) where: Base-Base interactions energy: -448.060 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.010 local terms energy: -163.549446 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.150 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.487761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020955 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.002 local terms energy: -168.342868 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.863 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806186 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.211 local terms energy: -152.413328 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -581.983590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050596 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.000 local terms energy: -159.973984 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -591.716593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870909 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.000 local terms energy: -161.379905 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.058 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -590.556179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838000 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.003 local terms energy: -165.922571 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -562.060262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455222 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.010 local terms energy: -147.789523 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -550.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277428 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.022 local terms energy: -140.051318 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -566.256355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002560 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -166.041 Base-Backbone interact. energy: 1.146 local terms energy: -145.540151 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -48.364 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -479.962718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.962718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.057178 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -131.597 Base-Backbone interact. energy: 1.296 local terms energy: -125.273401 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.247132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408217 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -167.745611 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -52.244 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -591.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805947 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.124 local terms energy: -154.489039 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -594.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334057 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.001 local terms energy: -149.901156 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.285 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -596.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606341 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.216 local terms energy: -158.572060 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -585.005570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351389 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.003 local terms energy: -148.402605 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -48.839 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: 327 Temperature: 1.150000 Total energy: -570.573021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771378 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -152.456703 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.069242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733751 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.002 local terms energy: -147.973113 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -569.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681781 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.001 local terms energy: -154.513544 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.984 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.005818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398357 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.748 local terms energy: -137.681706 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -473.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466168 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.669 local terms energy: -106.552004 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -36.074 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576455 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.684668 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -608.642360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844085 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -169.184007 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790896 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.631 local terms energy: -155.065096 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -584.484900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719447 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -160.369 Base-Backbone interact. energy: 0.278 local terms energy: -157.797079 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012709 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.031 local terms energy: -149.505129 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562322 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.000 local terms energy: -152.997615 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -562.682467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945915 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.044 local terms energy: -144.111869 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.499 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -554.740348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009170 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.018 local terms energy: -151.297256 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.769 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -549.402905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830724 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -152.975 Base-Backbone interact. energy: 1.398 local terms energy: -151.403160 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.836 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: 328 Temperature: 1.350000 Total energy: -493.901026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.618347 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -135.917 Base-Backbone interact. energy: 0.606 local terms energy: -127.893780 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.751378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869625 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.001 local terms energy: -161.634023 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.521 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -608.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958185 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.238 local terms energy: -165.549769 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -52.362 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: 329 Temperature: 1.000000 Total energy: -596.231538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584364 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.001 local terms energy: -154.361539 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -587.491406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188465 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.003 local terms energy: -155.580650 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.376833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698273 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.002 local terms energy: -154.997058 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -584.839563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.839563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130833 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.470 local terms energy: -155.692828 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -51.610 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -572.563818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246248 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.044 local terms energy: -160.378965 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -544.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121679 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.001 local terms energy: -131.201369 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -539.457252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.457252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926044 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.418 local terms energy: -123.163981 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -501.370335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446029 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -138.207 Base-Backbone interact. energy: 1.779 local terms energy: -122.294128 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -610.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165059 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -174.655 Base-Backbone interact. energy: -0.000 local terms energy: -165.741370 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -605.424564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.424564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.777458 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.368 local terms energy: -162.363400 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -597.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905759 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.123 local terms energy: -166.929039 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.559 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -592.425980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792420 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.001 local terms energy: -155.595171 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -585.381759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693311 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.000 local terms energy: -157.790097 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.600 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: 330 Temperature: 1.150000 Total energy: -595.153919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.153919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308290 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.579302 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -561.082789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461183 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.004 local terms energy: -141.588034 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -568.370648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.490652 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.004 local terms energy: -154.583630 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.120 (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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -547.099248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364436 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.000 local terms energy: -129.941599 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -493.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777736 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.041 local terms energy: -125.156632 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.033478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.792020 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -169.831599 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -610.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956443 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.000 local terms energy: -167.008875 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -598.864779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201692 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.001 local terms energy: -153.999711 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -590.539891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974157 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.002 local terms energy: -156.177872 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.955719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622587 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.332 local terms energy: -163.745849 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -587.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458514 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.007 local terms energy: -154.584245 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.233 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: 331 Temperature: 1.200000 Total energy: -558.908404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267961 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.002 local terms energy: -132.360231 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -560.171218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255046 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.001 local terms energy: -141.187815 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -47.596 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -545.354752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464888 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.002 local terms energy: -136.964846 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -485.340436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942571 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -136.470 Base-Backbone interact. energy: 3.631 local terms energy: -119.266056 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 4.602 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.778161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064095 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -169.232 Base-Backbone interact. energy: 1.160 local terms energy: -168.954565 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.758 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378948 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.081 local terms energy: -149.061088 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.784 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.920757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316691 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.014 local terms energy: -157.706543 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.721183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860275 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.021 local terms energy: -146.925116 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -589.460656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723512 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -147.357955 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.526 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: 332 Temperature: 1.150000 Total energy: -588.175043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590356 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.122 local terms energy: -159.877082 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -577.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559371 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.305 local terms energy: -149.632890 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.800 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: 332 Temperature: 1.250000 Total energy: -553.360430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581795 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.001 local terms energy: -138.854447 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -45.132 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -504.704125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675831 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.206 local terms energy: -132.192529 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -39.968 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -546.497692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408728 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.188 local terms energy: -126.761968 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -615.416995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.473559 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.240 local terms energy: -162.961472 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.439 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.191668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291677 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -154.301408 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -587.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293838 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.014 local terms energy: -155.734440 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -578.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313087 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.001 local terms energy: -156.543646 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.265808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498218 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.124 local terms energy: -160.336841 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -575.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696980 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.966359 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -571.074471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313207 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.041 local terms energy: -145.653314 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.482034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200855 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.009 local terms energy: -139.507531 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -509.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264274 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.428 local terms energy: -134.634001 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.523 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -531.035428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718016 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.001 local terms energy: -126.479828 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -617.227695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.227695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.315707 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.043 local terms energy: -165.520810 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.128 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: 334 Temperature: 0.950000 Total energy: -615.221472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.221472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.514497 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.003 local terms energy: -165.747075 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.968 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.007094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154449 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.001 local terms energy: -155.103744 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -582.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563943 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.210 local terms energy: -150.858819 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -576.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919222 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.295 local terms energy: -148.761888 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.593 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: 334 Temperature: 1.150000 Total energy: -574.771468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016667 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.486567 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.689283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043873 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.003 local terms energy: -149.393627 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -44.871 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -567.785132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051790 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.007 local terms energy: -145.352149 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -47.059 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -557.826791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334467 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.001 local terms energy: -145.996281 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -497.448464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.448464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132392 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -140.624 Base-Backbone interact. energy: 3.902 local terms energy: -119.405253 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -38.987 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -608.347419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.634023 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.004 local terms energy: -165.963826 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.601 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.620360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727260 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.000 local terms energy: -158.655942 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -604.959220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.287144 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.294 local terms energy: -168.331379 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.444 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: 335 Temperature: 1.050000 Total energy: -576.770772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232754 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.003 local terms energy: -144.989154 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.462 (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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.011444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542648 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.000 local terms energy: -146.541047 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.796 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -571.756485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925136 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.045 local terms energy: -140.665033 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -575.175146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671948 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.016 local terms energy: -153.471026 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.127 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -564.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664614 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.008 local terms energy: -148.495653 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -566.606939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.606939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835869 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.003 local terms energy: -151.015099 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -510.109202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.109202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958818 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.468 local terms energy: -130.976691 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.342 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -613.017480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134308 (E_RNA) where: Base-Base interactions energy: -449.785 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.122 local terms energy: -163.227253 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.953 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -603.771597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.905048 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.084 local terms energy: -156.714495 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.728914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849275 (E_RNA) where: Base-Base interactions energy: -451.325 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.002 local terms energy: -149.859627 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -574.962978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152368 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.006 local terms energy: -143.407150 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.746665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250191 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.002 local terms energy: -158.912055 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -572.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396585 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.005 local terms energy: -143.237833 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -574.590855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838148 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.244 local terms energy: -148.796095 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -567.910132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441097 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.124 local terms energy: -147.362700 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -514.509534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961455 (E_RNA) where: Base-Base interactions energy: -377.418 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.553 local terms energy: -136.990749 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -545.928512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498361 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.006 local terms energy: -142.068919 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.154 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -608.459279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686512 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.035644 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773056 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.003 local terms energy: -158.193370 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.620200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746076 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.497 local terms energy: -160.814547 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.678 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -593.504982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718698 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.484533 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -563.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319401 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.012 local terms energy: -140.819782 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -584.148609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306555 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.001 local terms energy: -146.310706 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -50.153 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -570.486420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584424 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -147.544092 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.439 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -555.769911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526135 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.157 local terms energy: -142.833272 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -528.332977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.332977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531452 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -145.120 Base-Backbone interact. energy: -1.439 local terms energy: -129.885279 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -548.385303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.385303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775188 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -156.659 Base-Backbone interact. energy: 0.035 local terms energy: -140.023656 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.390 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -614.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.770923 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.003 local terms energy: -175.983998 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.714763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.858374 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.001 local terms energy: -160.681413 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.928 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: 338 Temperature: 1.000000 Total energy: -600.278685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776506 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.042 local terms energy: -160.964169 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.281071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704877 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.158958 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.424 (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: 338 Temperature: 1.100000 Total energy: -583.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313298 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.214 local terms energy: -152.374288 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -563.730672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931583 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.377 local terms energy: -143.353089 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -551.760500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.760500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219667 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.026 local terms energy: -142.633562 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -550.397685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671967 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.031 local terms energy: -140.330215 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -562.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996345 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -158.873 Base-Backbone interact. energy: 0.778 local terms energy: -142.768871 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.829 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -486.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.024190 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -134.997 Base-Backbone interact. energy: 1.982 local terms energy: -126.048562 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.256528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502666 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.238 local terms energy: -168.131891 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.460 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -596.540211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710927 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.228016 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -601.512205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729750 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.984005 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.045 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -588.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882962 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.002 local terms energy: -161.634935 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.466 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.402314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548086 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.002 local terms energy: -154.569947 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -562.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241018 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.003 local terms energy: -133.872449 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -551.321054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884454 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.020 local terms energy: -140.688467 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -560.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124886 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.001 local terms energy: -136.572767 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.099 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -546.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781206 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.001 local terms energy: -142.254848 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -505.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160679 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -141.270 Base-Backbone interact. energy: 0.372 local terms energy: -128.207088 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.021369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047676 (E_RNA) where: Base-Base interactions energy: -449.083 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.123 local terms energy: -160.788756 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -599.310945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439863 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -166.490713 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -48.745 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887048 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.001 local terms energy: -159.866273 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.625 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.864663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981473 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.002 local terms energy: -154.687595 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858752 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.000 local terms energy: -160.837432 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -569.517945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901309 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.008 local terms energy: -140.392482 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -568.910627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161125 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.002 local terms energy: -156.105925 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -543.760541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075107 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -152.659 Base-Backbone interact. energy: 0.992 local terms energy: -134.062545 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.884145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181795 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.446 local terms energy: -142.565671 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.988 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: 340 Temperature: 1.350000 Total energy: -498.999188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.999188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756558 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -135.100 Base-Backbone interact. energy: 1.679 local terms energy: -123.924490 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -602.991126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038090 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.001 local terms energy: -163.327286 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -620.135149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.135149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.210992 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.001 local terms energy: -175.694912 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -596.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698977 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.000 local terms energy: -167.865014 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -594.508807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680629 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.004 local terms energy: -149.459250 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.619 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.861906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086272 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.015 local terms energy: -148.425854 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.354822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596192 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.012 local terms energy: -159.610266 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.921 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -568.630305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196101 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -167.403 Base-Backbone interact. energy: 1.636 local terms energy: -139.079626 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -551.534262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058447 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.001 local terms energy: -137.177976 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -46.416 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -538.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458100 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -146.916 Base-Backbone interact. energy: 1.208 local terms energy: -143.010352 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -508.235170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.235170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765329 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -139.263 Base-Backbone interact. energy: 0.798 local terms energy: -128.935596 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.054 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.089712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175300 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.519881 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -52.499 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.507127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.733620 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.001 local terms energy: -169.473920 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.617 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -594.868360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207616 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.002 local terms energy: -160.380061 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.619088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083500 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.041 local terms energy: -159.156985 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.748845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949096 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.010 local terms energy: -163.927964 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.426910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847378 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.010 local terms energy: -148.466981 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -559.803441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043977 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.001 local terms energy: -148.888419 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -550.290627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626687 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.101 local terms energy: -132.229036 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -519.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281434 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -147.407 Base-Backbone interact. energy: 3.349 local terms energy: -132.604555 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -529.271582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004826 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.016 local terms energy: -139.476707 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.087973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.220848 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.001 local terms energy: -163.187670 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -607.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994364 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.006 local terms energy: -164.373450 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.058 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -595.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941516 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.126 local terms energy: -154.806626 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.676740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151629 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.003 local terms energy: -150.171923 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.475 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.738095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812475 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -154.543174 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -49.829 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -590.552176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869710 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.415447 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -560.352382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176819 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -159.467 Base-Backbone interact. energy: 0.168 local terms energy: -145.177438 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -513.156505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717953 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.201 local terms energy: -129.691428 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -542.568532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.568532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681184 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.179 local terms energy: -137.846164 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.085 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -529.992863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.992863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441582 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.003 local terms energy: -125.368634 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -619.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738652 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.009 local terms energy: -174.071300 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.848 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.151452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.325406 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.071283 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.482 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: 344 Temperature: 1.000000 Total energy: -588.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140286 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -165.427 Base-Backbone interact. energy: 0.911 local terms energy: -158.544332 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.587 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -579.718495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019019 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.007 local terms energy: -146.944514 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -587.698325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840247 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.003 local terms energy: -154.080280 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.358 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611914 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.001 local terms energy: -148.685573 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.178674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539555 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.075 local terms energy: -148.786466 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -536.563331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938210 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -145.912 Base-Backbone interact. energy: 0.429 local terms energy: -133.961361 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.849 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -535.285634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558978 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -148.512 Base-Backbone interact. energy: -1.161 local terms energy: -136.432150 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -541.239737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394056 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.006 local terms energy: -144.619316 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -48.561 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.680298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904602 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.242 local terms energy: -156.775679 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.342 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: 345 Temperature: 0.950000 Total energy: -592.889340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059494 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.000 local terms energy: -151.158017 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.991508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112939 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.004 local terms energy: -156.094408 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -52.028 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380248 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.002 local terms energy: -148.942420 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.328 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829431 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.290 local terms energy: -140.939652 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.359 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -577.611242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784724 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.460913 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406995 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.006 local terms energy: -155.917345 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.287 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -544.712934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369340 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.314 local terms energy: -133.718534 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -511.072634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484776 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -147.355 Base-Backbone interact. energy: 2.630 local terms energy: -124.634793 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -536.199159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551001 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.007 local terms energy: -139.664441 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -614.456950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.021951 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.394 local terms energy: -169.717264 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -607.980179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.268225 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.393306 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.996 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -606.233431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423271 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.005 local terms energy: -164.873216 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.930 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -599.613153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998996 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.491186 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -583.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723006 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.000 local terms energy: -149.015050 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.316430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568684 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.001 local terms energy: -143.164114 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.296 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -567.210066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799201 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.427 local terms energy: -150.638981 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -555.484329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754209 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -154.568 Base-Backbone interact. energy: 1.138 local terms energy: -147.550878 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -561.117159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328223 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.028 local terms energy: -152.840621 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -48.496 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -499.239671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591793 (E_RNA) where: Base-Base interactions energy: -368.980 where: short stacking energy: -136.143 Base-Backbone interact. energy: -1.193 local terms energy: -129.419206 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -611.541203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.541203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713480 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.002 local terms energy: -166.939603 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274663 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.001 local terms energy: -164.189821 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -606.041107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182547 (E_RNA) where: Base-Base interactions energy: -445.448 where: short stacking energy: -168.002 Base-Backbone interact. energy: 0.618 local terms energy: -161.352395 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -602.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247781 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.290 local terms energy: -161.256946 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -51.446 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881730 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.004 local terms energy: -155.461012 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.852 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.576941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805629 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.001 local terms energy: -160.560466 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -574.002506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399862 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -153.557167 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -563.435872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118164 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.581 local terms energy: -136.199648 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.944 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -548.878981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250566 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -153.671 Base-Backbone interact. energy: 0.336 local terms energy: -145.557736 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -504.950618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.950618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268150 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -140.963 Base-Backbone interact. energy: 2.582 local terms energy: -122.126639 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -38.759 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929421 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.001 local terms energy: -165.037461 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276551 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.007 local terms energy: -157.849937 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -51.616 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -606.768378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057291 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.279 local terms energy: -168.581318 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.244695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504053 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -156.205384 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -571.660288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992849 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.003 local terms energy: -150.551804 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -43.376 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -574.796944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945913 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.008 local terms energy: -156.371829 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.250 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -575.592571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957551 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.010 local terms energy: -155.579782 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -569.431277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731362 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.001 local terms energy: -152.132400 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -514.366992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.366992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860561 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.755 local terms energy: -122.284506 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -540.724639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.724639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056248 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.700 local terms energy: -143.374681 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.049705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.049705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.536254 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.290 local terms energy: -167.465934 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -606.924836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163981 (E_RNA) where: Base-Base interactions energy: -450.277 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.000 local terms energy: -156.886430 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -588.339654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492604 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.031 local terms energy: -150.885431 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.750 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -602.801827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.801827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004062 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.297 local terms energy: -170.967307 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538541 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.105526 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -585.576289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902288 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.470 local terms energy: -148.544701 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.407 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: 349 Temperature: 1.200000 Total energy: -574.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746879 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.007 local terms energy: -156.254046 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -497.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172023 (E_RNA) where: Base-Base interactions energy: -366.152 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.644 local terms energy: -133.375343 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -552.849151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413724 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.012 local terms energy: -138.738041 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -543.814580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152751 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.243 local terms energy: -129.347555 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -610.432531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455643 (E_RNA) where: Base-Base interactions energy: -453.781 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.003 local terms energy: -156.671378 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.354 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -607.779011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895391 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.000 local terms energy: -162.902122 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -593.237916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288319 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -153.181728 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.368 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -596.834243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260736 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.002 local terms energy: -158.938677 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -590.323110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542927 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.004 local terms energy: -152.577989 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.695 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -582.358320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079977 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -152.713996 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -572.500962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840718 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.576 local terms energy: -146.795868 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -497.712400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857241 (E_RNA) where: Base-Base interactions energy: -362.102 where: short stacking energy: -132.474 Base-Backbone interact. energy: 1.717 local terms energy: -139.471989 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -568.916094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508169 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.889908 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -546.374954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849306 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -157.152 Base-Backbone interact. energy: 1.796 local terms energy: -140.215687 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493540 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.001 local terms energy: -164.585428 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879030 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -161.602824 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.237 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -598.396096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651844 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.003 local terms energy: -147.964032 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.508861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929397 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.001 local terms energy: -167.413887 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -596.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452310 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.005 local terms energy: -155.624863 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -46.372 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: 351 Temperature: 1.150000 Total energy: -577.805631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238586 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -160.913 Base-Backbone interact. energy: 0.212 local terms energy: -146.972606 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.433 (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: 351 Temperature: 1.200000 Total energy: -564.107113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517776 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.000 local terms energy: -142.067805 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -569.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786998 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.001 local terms energy: -150.938541 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -479.426260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.426260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.325640 (E_RNA) where: Base-Base interactions energy: -357.225 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.556 local terms energy: -125.545062 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.702 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -543.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994090 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -150.161 Base-Backbone interact. energy: 0.014 local terms energy: -146.522169 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -49.537 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -613.733518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.733518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179865 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -170.344549 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.116 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718143 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.078 local terms energy: -154.432667 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376359 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.423570 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.528139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587231 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.003 local terms energy: -158.305055 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.612 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: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -598.452867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839179 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.242 local terms energy: -155.482696 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -576.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578510 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -147.798729 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -574.717161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937222 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.164 local terms energy: -155.602059 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -577.659796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128953 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.002 local terms energy: -148.797185 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -45.404 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -549.355880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.355880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485515 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.002 local terms energy: -136.913390 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -487.417087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.417087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301710 (E_RNA) where: Base-Base interactions energy: -360.865 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.543 local terms energy: -128.979622 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.885 (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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.616837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685362 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.000 local terms energy: -174.647789 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -53.285 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.153927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164178 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.163 local terms energy: -157.112678 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.922599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089309 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.178 local terms energy: -152.601086 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.675 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.724633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889545 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.017 local terms energy: -166.457052 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.164235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451014 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.001 local terms energy: -143.263103 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.639608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863354 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.003 local terms energy: -138.870573 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -569.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788567 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.205 local terms energy: -147.969069 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.706026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986322 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.001 local terms energy: -145.735561 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -561.435511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.752636 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.011 local terms energy: -141.479868 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -472.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.325122 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.587 local terms energy: -120.206887 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595902 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.002 local terms energy: -162.816031 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.417 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976597 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.000 local terms energy: -159.685075 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.712038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114292 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.003 local terms energy: -163.624885 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -582.062176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.062176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268590 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -150.801215 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -589.677120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847549 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -162.119 Base-Backbone interact. energy: 0.069 local terms energy: -158.228146 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.921 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.394193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656999 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.631 local terms energy: -154.118982 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.265 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: 354 Temperature: 1.200000 Total energy: -578.152281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614493 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.022560 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -553.265156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.417135 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.291 local terms energy: -142.680526 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -564.276680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795256 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -149.720667 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -468.839816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.839816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.920189 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -129.661 Base-Backbone interact. energy: -1.059 local terms energy: -130.163236 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -612.179301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353606 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.000 local terms energy: -165.758159 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.543 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -607.863837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.891928 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.000 local terms energy: -153.301043 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.953 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -601.186931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325874 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.016 local terms energy: -162.313348 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.683 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.031697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425098 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.003 local terms energy: -158.879521 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -590.968190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633697 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.001 local terms energy: -155.580740 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -594.780950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503129 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.041 local terms energy: -166.801827 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -579.104479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339434 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.003 local terms energy: -142.355044 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.736 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -564.622353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728056 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.005 local terms energy: -140.617638 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.497569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063510 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.000 local terms energy: -141.198041 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -45.414 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: 355 Temperature: 1.350000 Total energy: -452.621942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.621942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.757442 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -127.203 Base-Backbone interact. energy: 3.159 local terms energy: -116.452661 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.519246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.519246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.546064 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.000 local terms energy: -173.626120 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.957856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211451 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -161.137497 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.079780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439716 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.785817 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.472 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -594.074485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606821 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.042 local terms energy: -161.807102 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -51.663 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -587.234957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563584 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.412 local terms energy: -157.430751 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -573.280748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529086 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.002 local terms energy: -150.830541 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717768 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.002 local terms energy: -136.243039 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.796 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -553.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635039 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.242 local terms energy: -150.408935 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.449 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -556.383366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589398 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.000 local terms energy: -133.954278 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.040 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -466.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848991 (E_RNA) where: Base-Base interactions energy: -346.960 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.420 local terms energy: -125.330053 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -615.739008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.739008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.844458 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.005 local terms energy: -168.029197 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.907 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -596.821346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039404 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -162.403432 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.922718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988337 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -159.665134 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.031 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: 357 Temperature: 1.050000 Total energy: -598.750456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.750456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007684 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.946330 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -589.086518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709929 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -165.899 Base-Backbone interact. energy: 0.597 local terms energy: -161.430620 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -578.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497157 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.000 local terms energy: -146.941957 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -50.041 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -562.347804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571882 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.003 local terms energy: -148.154892 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -566.497790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876424 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.001 local terms energy: -143.489365 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -532.260142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.539478 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.246 local terms energy: -133.291083 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -475.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120827 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.451 local terms energy: -112.451215 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182147 (E_RNA) where: Base-Base interactions energy: -445.355 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.000 local terms energy: -165.826716 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -612.962742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.962742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.167465 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.000 local terms energy: -170.849499 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.330748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793482 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.213 local terms energy: -159.627525 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -598.144937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279578 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.008 local terms energy: -154.308068 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.373658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738597 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.315 local terms energy: -144.469153 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019997 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.002 local terms energy: -155.341051 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -553.308985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862581 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.001 local terms energy: -133.960685 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.421411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925970 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -147.825765 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -554.127660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443503 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.007 local terms energy: -148.301103 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -449.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.846926 (E_RNA) where: Base-Base interactions energy: -334.813 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.180 local terms energy: -119.578499 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.862564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111498 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.380147 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.897 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -609.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.445892 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -166.418775 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806118 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.003 local terms energy: -155.216585 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.948 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -595.540840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668981 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.825578 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.130 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -560.046085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354776 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.008 local terms energy: -148.470777 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908182 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.001 local terms energy: -151.703797 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.884268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323643 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.499 local terms energy: -142.129611 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -49.094 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -564.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837370 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.009 local terms energy: -140.674130 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.835 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -569.810740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424340 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.002 local terms energy: -148.588292 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.444 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: 359 Temperature: 1.350000 Total energy: -492.851175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173358 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.137 local terms energy: -106.028739 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -606.302683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383992 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.280 local terms energy: -164.632475 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628104 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.003 local terms energy: -166.395635 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.734351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870152 (E_RNA) where: Base-Base interactions energy: -444.505 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.002 local terms energy: -157.362357 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.308 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -585.869591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001487 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -164.718 Base-Backbone interact. energy: 0.575 local terms energy: -153.977137 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -45.564 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -584.254134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382802 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.000 local terms energy: -150.534456 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -572.965258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378254 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -145.587399 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -552.340042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735047 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.001 local terms energy: -152.055469 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -570.220991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552503 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -148.450078 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.450 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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -562.540041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639254 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.004 local terms energy: -149.042857 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -514.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.823696 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.077 local terms energy: -128.318503 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -40.923 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.807004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038653 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.281 local terms energy: -155.582132 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -601.797394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138813 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.000 local terms energy: -161.922408 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -602.208200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371837 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.004 local terms energy: -158.709349 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.592 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -602.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542924 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -164.597266 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.790 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -589.910168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440720 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -159.458015 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.280 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -562.896751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.896751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043404 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.332 local terms energy: -139.601804 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -571.070477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283214 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.013 local terms energy: -144.434711 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.213 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663539 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.001 local terms energy: -139.270460 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -544.834404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.834404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232529 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.008 local terms energy: -125.123140 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -47.788 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: 361 Temperature: 1.350000 Total energy: -503.364682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.364682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257783 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -139.368 Base-Backbone interact. energy: 0.309 local terms energy: -126.009874 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.723347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.964943 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.002 local terms energy: -165.794965 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -52.150 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: 362 Temperature: 0.950000 Total energy: -592.573237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757558 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.002 local terms energy: -154.039921 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -606.166264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282763 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.003 local terms energy: -161.422484 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.459 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -597.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580827 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.051 local terms energy: -160.846821 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.225199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929410 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.004 local terms energy: -156.541191 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.696 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -561.440263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838537 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.003 local terms energy: -147.506718 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.463705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840710 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.224 local terms energy: -142.170066 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -48.829 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -564.653242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261194 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.926494 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -566.709874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.101273 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.009 local terms energy: -152.056289 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -514.612447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.612447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367534 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.461 local terms energy: -127.180867 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.102644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210247 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.003 local terms energy: -167.227693 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -53.422 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -599.104861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228594 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.002 local terms energy: -160.268747 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.356 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -583.503828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746439 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.045 local terms energy: -152.658943 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.403 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -593.178761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503320 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.030 local terms energy: -159.201913 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -50.506 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -582.343433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692034 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.006 local terms energy: -147.373762 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -584.109618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454432 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.604 local terms energy: -149.693081 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.965 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -559.701157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.701157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731955 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.287 local terms energy: -137.034154 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -47.221 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -573.365716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690013 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.000 local terms energy: -156.306096 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -562.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717203 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -142.870186 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -521.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912459 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -147.292 Base-Backbone interact. energy: 0.031 local terms energy: -128.830735 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -610.619871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992149 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.015 local terms energy: -169.681238 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -617.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.460612 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.012 local terms energy: -167.572083 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -594.861332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246017 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -170.842 Base-Backbone interact. energy: 0.015 local terms energy: -156.198596 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -51.629 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029964 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.002 local terms energy: -159.710228 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -573.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055668 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.037 local terms energy: -143.806540 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -45.223 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.363183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554517 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.011 local terms energy: -157.146999 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -579.803805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.048645 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.001 local terms energy: -156.431154 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.109 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: 364 Temperature: 1.250000 Total energy: -557.167996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513997 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.008 local terms energy: -146.940635 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -531.453950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953049 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -150.727 Base-Backbone interact. energy: 0.249 local terms energy: -129.929071 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -551.828189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.828189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521355 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.001 local terms energy: -135.666467 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -616.660479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.660479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.744327 (E_RNA) where: Base-Base interactions energy: -449.843 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.001 local terms energy: -166.899833 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.992578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069726 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.028 local terms energy: -151.584895 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.385 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.967911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059649 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.002 local terms energy: -153.834004 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.205 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -596.360619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451480 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.003 local terms energy: -158.727371 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -579.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203162 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.014 local terms energy: -148.202680 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -582.612546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690933 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.003 local terms energy: -154.131867 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.297 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -585.216997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749710 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.000 local terms energy: -164.617687 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -562.425279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969434 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -147.135298 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -516.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.845267 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.885 local terms energy: -123.380232 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -540.443691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.790150 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.038 local terms energy: -137.340298 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.265 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -595.852098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293919 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.036 local terms energy: -161.071291 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192669 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.002 local terms energy: -166.891247 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.579 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -587.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953913 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.001 local terms energy: -163.077969 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.541 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -587.102734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351123 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -154.413081 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.192 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: 366 Temperature: 1.100000 Total energy: -591.661949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949699 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.149 local terms energy: -154.545374 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -49.996 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: 366 Temperature: 1.150000 Total energy: -578.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357075 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -158.403 Base-Backbone interact. energy: 0.705 local terms energy: -155.908784 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -570.294791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429134 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.046 local terms energy: -143.981467 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -560.890052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766329 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.004 local terms energy: -144.724461 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.876 (S_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: 366 Temperature: 1.300000 Total energy: -542.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405229 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.160 local terms energy: -138.248727 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -513.385386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555657 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -145.439 Base-Backbone interact. energy: 1.073 local terms energy: -123.840664 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -603.036859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404966 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.017 local terms energy: -155.338542 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -597.947345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068376 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.000 local terms energy: -158.848282 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.033 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -604.907756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951850 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.003 local terms energy: -168.206163 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -595.344019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747957 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.002 local terms energy: -162.582364 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.751 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.991715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254289 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -153.857966 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -47.365 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -589.427562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875685 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.216 local terms energy: -151.100680 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -570.748023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953274 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.477 local terms energy: -144.262807 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.921 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -567.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445734 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.074 local terms energy: -145.639404 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -555.170300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482564 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.158 local terms energy: -140.152485 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -507.732564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011367 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.483 local terms energy: -118.314862 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.387882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584561 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.000 local terms energy: -162.726764 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.254682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592311 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.002 local terms energy: -164.740211 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.769 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.268829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506655 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.240 local terms energy: -166.074984 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -602.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444448 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.159 local terms energy: -157.336863 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.808823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969303 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -150.082010 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -570.735269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826961 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.001 local terms energy: -155.792614 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -571.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449030 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.003 local terms energy: -147.289764 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -557.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058278 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.002 local terms energy: -140.566921 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -526.751917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.478926 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.501 local terms energy: -132.248263 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -552.325826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667180 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -139.800575 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -615.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.191158 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.042 local terms energy: -169.942921 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.969401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180150 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.003 local terms energy: -161.229541 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.466 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -602.281409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628952 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -162.129301 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -597.381038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459018 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.157 local terms energy: -160.261178 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -584.363039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673694 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.012 local terms energy: -157.284965 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.083721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314276 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.010 local terms energy: -148.614713 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -46.933 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -547.757651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697185 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.001 local terms energy: -140.141970 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -567.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567790 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.264 local terms energy: -146.100055 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.576 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -527.656751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.656751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098703 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -146.844 Base-Backbone interact. energy: 0.213 local terms energy: -133.630498 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -544.162662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483780 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.000 local terms energy: -139.375340 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.938597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.938597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.258061 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.004 local terms energy: -161.355417 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -609.650684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997149 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.149631 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.627 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: 370 Temperature: 1.000000 Total energy: -595.464566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530415 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.001 local terms energy: -158.899495 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -601.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556416 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.122 local terms energy: -166.631150 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.012 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -586.460766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619562 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.001 local terms energy: -151.616122 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -576.104711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159459 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.044 local terms energy: -141.897387 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.147 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.177778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712863 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.000 local terms energy: -141.922072 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -566.533337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026933 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.001 local terms energy: -143.126135 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.707 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: 370 Temperature: 1.300000 Total energy: -554.066739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510911 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.004 local terms energy: -137.889611 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -492.054533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716750 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.262 local terms energy: -130.609654 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.962160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168098 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.005 local terms energy: -167.886802 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.684 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.675275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764257 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.001 local terms energy: -157.120162 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -52.129 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210737 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.004 local terms energy: -161.736869 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -595.042952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368889 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.000 local terms energy: -150.641570 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.348 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -588.279246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339363 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.002 local terms energy: -152.566377 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -558.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.859613 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -156.128 Base-Backbone interact. energy: 1.031 local terms energy: -143.901688 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.475 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -560.088763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.088763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430502 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.001 local terms energy: -137.809508 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -568.884764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129174 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -144.020654 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -557.907099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398254 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.001 local terms energy: -144.028789 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -474.411046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.705936 (E_RNA) where: Base-Base interactions energy: -349.987 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.052 local terms energy: -126.666908 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.792532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905178 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.037 local terms energy: -169.134134 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.925314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.925314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014702 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.003 local terms energy: -162.036428 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685685 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -160.142 Base-Backbone interact. energy: 0.315 local terms energy: -165.189702 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.036 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: 372 Temperature: 1.050000 Total energy: -596.450381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910286 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.042 local terms energy: -159.900247 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -587.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523399 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.008 local terms energy: -157.015233 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -552.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085778 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.006 local terms energy: -139.412695 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.088927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860767 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.002 local terms energy: -151.623221 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.884 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -562.787340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346985 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.123 local terms energy: -144.205832 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -552.638803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.638803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211925 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.006 local terms energy: -145.696884 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.260 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -488.843086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.843086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144763 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.156 local terms energy: -133.275137 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -607.257531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327135 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.001 local terms energy: -168.627825 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -598.647538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841196 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -162.428763 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.040 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -602.405047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.405047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709754 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -170.970944 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.746121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913340 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.019 local terms energy: -160.186943 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.663461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061394 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.815716 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.361 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -575.029970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179733 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -149.592434 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.858 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -552.933503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144653 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.212 local terms energy: -138.778523 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.213 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -565.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133570 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.932874 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.079 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -547.495061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795519 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.001 local terms energy: -144.629634 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.050 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -511.280015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894444 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.004 local terms energy: -137.396255 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -42.140 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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.179756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.423894 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.002 local terms energy: -165.561389 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.611 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -609.072611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135700 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.013 local terms energy: -167.142319 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -597.675646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025171 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.473692 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311844 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -171.599 Base-Backbone interact. energy: 0.182 local terms energy: -154.742425 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.257 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.221353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.221353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508536 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.001 local terms energy: -152.985093 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.799 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.409885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545105 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -155.102974 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.929 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -574.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050535 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.024 local terms energy: -152.120032 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.452 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -559.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637711 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.004 local terms energy: -144.293188 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.903 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -575.278940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613922 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.002 local terms energy: -150.160561 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.174 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -551.808956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353865 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.061 local terms energy: -146.598298 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.816 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -612.093772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271686 (E_RNA) where: Base-Base interactions energy: -455.814 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.001 local terms energy: -156.456647 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.261 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: 375 Temperature: 0.950000 Total energy: -598.660835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813523 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.045 local terms energy: -161.691271 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705389 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.004 local terms energy: -158.611282 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.414 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.940870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980659 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.580 local terms energy: -157.089841 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.891 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -597.927083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652253 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.632 local terms energy: -169.405811 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -592.976700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231756 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.111512 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.299367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738171 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -147.632805 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.769 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -563.736609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900915 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.921342 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.047 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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -554.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486260 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.004 local terms energy: -140.615867 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -551.374449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736856 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.157 local terms energy: -136.744794 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.493 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.726244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.726244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055327 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -174.001 Base-Backbone interact. energy: 2.590 local terms energy: -175.095242 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -604.287327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739453 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.000 local terms energy: -174.349092 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.935528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146789 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.003 local terms energy: -157.562837 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.529790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737855 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.006 local terms energy: -158.031247 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.162 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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -589.036489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287584 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.002 local terms energy: -156.991938 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -579.173865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647835 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -154.059965 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.543 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -564.181855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.181855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483356 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -159.676 Base-Backbone interact. energy: 0.007 local terms energy: -138.445320 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -551.639132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263540 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.003 local terms energy: -140.084687 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -46.829 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -551.120543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286007 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.070 local terms energy: -138.447029 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -541.872347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541858 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.045 local terms energy: -136.804997 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.948656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034997 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.004 local terms energy: -166.869397 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.086 (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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -614.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.394339 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.003 local terms energy: -176.021879 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -601.903141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931755 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.001 local terms energy: -154.746521 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -51.130 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218064 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.002 local terms energy: -152.268998 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -579.483628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753884 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.244 local terms energy: -157.437387 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -565.629223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698760 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.607800 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -576.830847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141919 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -149.724852 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -555.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320771 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.040 local terms energy: -130.642571 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.705 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -568.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100923 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -151.579704 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -47.290 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -547.562486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028999 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.006 local terms energy: -138.304643 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292630 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.000 local terms energy: -164.987678 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.484 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: 378 Temperature: 0.950000 Total energy: -604.505215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944255 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.003 local terms energy: -166.249761 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.562220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917549 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.085 local terms energy: -157.288420 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -590.089507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470093 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -156.897106 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.511521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639228 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.007 local terms energy: -151.746714 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -566.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963345 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -143.192656 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.522 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -582.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112734 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.001 local terms energy: -147.854212 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -564.512594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832115 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.013 local terms energy: -148.674685 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -560.219828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504268 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.001 local terms energy: -150.461178 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -549.598408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411915 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.002 local terms energy: -143.880264 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545472 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.003 local terms energy: -168.425811 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.437 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.232408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711357 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.001 local terms energy: -166.457744 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.046419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114815 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.015 local terms energy: -161.819307 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -595.603315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894664 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.164 local terms energy: -152.564817 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -592.450829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759857 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.003 local terms energy: -153.748211 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -590.683500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159035 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.041 local terms energy: -166.384880 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.481 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -565.070164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650203 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.003 local terms energy: -146.784868 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505329 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.048 local terms energy: -146.074713 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -46.049 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -553.014294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184169 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.000 local terms energy: -135.585396 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -550.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676225 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.157 local terms energy: -141.929586 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961686 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.003 local terms energy: -167.581575 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.473 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.341697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479489 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.000 local terms energy: -163.517556 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.538312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698876 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.098962 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.392 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744499 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.042 local terms energy: -158.637994 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -583.152820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479800 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -156.531258 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -583.841305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233969 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.238 local terms energy: -155.436463 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.921 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -566.522078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707561 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.003 local terms energy: -153.907528 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -550.065713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382130 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.002 local terms energy: -138.981258 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085446 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.577 local terms energy: -134.326891 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -529.532221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.344189 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.292 local terms energy: -136.786883 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.753037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999127 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.003 local terms energy: -168.536985 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -596.405687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718276 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.014 local terms energy: -159.050233 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -597.541130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864134 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.045 local terms energy: -160.079956 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.855 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.541787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749772 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.003 local terms energy: -150.867260 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.588 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -579.799969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079316 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.011 local terms energy: -146.715829 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.509 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -578.282100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560559 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -154.725696 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.342292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591627 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.003 local terms energy: -147.768949 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -552.159444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472009 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.008 local terms energy: -133.675779 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -551.405901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933717 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.300 local terms energy: -149.436770 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -534.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826141 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.007 local terms energy: -136.232263 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.141592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408431 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.009 local terms energy: -164.891650 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -595.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.687875 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.007 local terms energy: -163.711021 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.755 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -597.366378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951342 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.004 local terms energy: -166.995494 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.837 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363158 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.377764 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -594.492760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807959 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.524862 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -583.943862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343757 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -155.440247 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -560.483047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699914 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.417 local terms energy: -139.204051 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.440 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -555.284898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919674 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.043 local terms energy: -142.936679 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -545.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837042 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.016 local terms energy: -132.512258 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -531.500345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.316815 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.015 local terms energy: -143.953871 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -602.584858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673767 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.245237 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.097 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -596.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162837 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.734875 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.428925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581418 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.002 local terms energy: -159.218089 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.275 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -599.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264940 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -165.137855 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883990 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.007 local terms energy: -155.111333 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.185816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726899 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.157 local terms energy: -152.667840 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -586.165199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274202 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.001 local terms energy: -157.336766 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -555.539476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099735 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.012 local terms energy: -143.867669 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -559.151961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487834 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.005 local terms energy: -139.555267 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -538.966091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.505535 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.050 local terms energy: -141.923183 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -43.279 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678157 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -164.876836 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.477 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: 384 Temperature: 0.950000 Total energy: -597.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707541 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.000 local terms energy: -157.169066 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.499568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606996 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.239 local terms energy: -151.212929 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716035 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.013 local terms energy: -158.001003 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -574.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596139 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.006 local terms energy: -144.997277 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.005 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: 384 Temperature: 1.150000 Total energy: -577.080195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860376 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.001 local terms energy: -146.093377 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -585.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654470 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.292 local terms energy: -151.722149 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -560.150528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284828 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.001 local terms energy: -138.008387 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.810 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -559.747165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.747165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364623 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.544990 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -515.442430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480344 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.060 local terms energy: -140.591879 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 1.038 (S_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: 385 Temperature: 0.900000 Total energy: -602.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042066 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.391602 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.855 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: 385 Temperature: 0.950000 Total energy: -597.380246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786233 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.014 local terms energy: -163.198707 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.163 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: 385 Temperature: 1.000000 Total energy: -599.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714429 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.034 local terms energy: -165.256516 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921993 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.002 local terms energy: -151.227687 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.542 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.482319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825788 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -159.010723 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.136425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274845 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.007 local terms energy: -153.046458 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -51.774 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -564.255827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525600 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -143.333441 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -560.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420990 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.019 local terms energy: -142.082205 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.380 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -555.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529049 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.001 local terms energy: -139.095056 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -539.301382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774036 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.655 local terms energy: -136.013900 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.272921 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.001 local terms energy: -168.005908 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.525 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.764743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941702 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.001 local terms energy: -159.486212 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -589.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988262 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.894124 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -593.919586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424974 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -159.159323 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.994437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.844508 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.213 local terms energy: -152.734285 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141142 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.002 local terms energy: -164.701381 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -563.809753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610866 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.003 local terms energy: -146.752830 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -571.764006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903184 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.002 local terms energy: -147.432072 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -552.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980188 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.006 local terms energy: -145.327567 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.795 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -554.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985718 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.020 local terms energy: -144.132163 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -614.926921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.926921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974276 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.000 local terms energy: -171.049920 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -53.407 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: 387 Temperature: 0.950000 Total energy: -605.476897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691119 (E_RNA) where: Base-Base interactions energy: -453.169 where: short stacking energy: -175.778 Base-Backbone interact. energy: -0.240 local terms energy: -152.282451 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014022 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.123 local terms energy: -154.746743 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.585 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.729565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856582 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.006 local terms energy: -160.422529 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.859 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863105 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.000 local terms energy: -156.519672 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -587.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339310 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.000 local terms energy: -153.693961 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -563.614622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079482 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.006 local terms energy: -144.784636 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -553.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040314 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.337 local terms energy: -139.861557 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -559.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435188 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.123 local terms energy: -145.884156 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.124 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -548.129872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286164 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.152 local terms energy: -141.806867 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -49.257 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.345460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428056 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.016491 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -601.892458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023010 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.002 local terms energy: -164.984646 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -601.074528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272821 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.011 local terms energy: -160.798481 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.505034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792428 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.002 local terms energy: -157.099938 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.788 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -591.954744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225299 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.002 local terms energy: -159.866379 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.182106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273002 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.000 local terms energy: -156.971509 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.900 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -555.072900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224334 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.242 local terms energy: -132.470533 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.718 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -546.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004509 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.132 local terms energy: -148.847943 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -566.592497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902127 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.002 local terms energy: -147.769944 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -548.632566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068282 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.122 local terms energy: -149.110936 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.353731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575324 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.000 local terms energy: -166.748698 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -51.995 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: 389 Temperature: 0.950000 Total energy: -602.599796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828592 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.282 local terms energy: -161.609137 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.294824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359348 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.007 local terms energy: -162.821043 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.710635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.710635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823408 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -151.236174 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -601.362493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556319 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.002 local terms energy: -162.708664 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256380 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.042 local terms energy: -147.733109 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.234 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -550.806494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098550 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.008 local terms energy: -140.160571 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -565.380966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435966 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.001 local terms energy: -142.138866 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -547.367928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747314 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.134 local terms energy: -138.775235 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.648 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -551.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.114008 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.000 local terms energy: -145.112784 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.514620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.514620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.883670 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.001 local terms energy: -169.439599 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -607.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055707 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.000 local terms energy: -163.616307 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.707752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957701 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.041 local terms energy: -162.438174 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -601.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283037 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.000 local terms energy: -157.695351 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -51.409 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -584.161972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655494 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.723757 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.510 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -571.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307063 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.998919 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -564.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164145 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -158.841 Base-Backbone interact. energy: 0.514 local terms energy: -149.586931 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -571.794929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008765 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.041 local terms energy: -150.820055 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -568.135630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603719 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -145.599799 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -544.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605515 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.011 local terms energy: -131.600571 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -613.379085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.379085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594825 (E_RNA) where: Base-Base interactions energy: -445.666 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.002 local terms energy: -167.926413 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.144883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225277 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.045 local terms energy: -153.576251 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -603.062850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166055 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.576 local terms energy: -156.627444 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.890 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -597.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554961 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.484200 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -589.593208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768142 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.001 local terms energy: -160.169427 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -593.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672897 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -166.140 Base-Backbone interact. energy: 0.077 local terms energy: -159.696619 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.257 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -571.162081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504630 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.176 local terms energy: -145.920855 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -51.224 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -567.276604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748355 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.010 local terms energy: -147.560105 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -553.560200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961511 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.004 local terms energy: -141.638090 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -541.072458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.072458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228478 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.002 local terms energy: -140.613060 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434032 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.269970 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.827 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.555688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789842 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.162529 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.140720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663543 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.043 local terms energy: -162.536994 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -603.025926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.025926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231976 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.043 local terms energy: -163.190653 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -585.246694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410251 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.000 local terms energy: -147.688971 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.213 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -585.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107954 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.003 local terms energy: -155.316883 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -573.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730672 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.013 local terms energy: -155.839220 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -562.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.683044 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.246 local terms energy: -141.204224 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.076 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -558.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265906 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -159.905 Base-Backbone interact. energy: 1.600 local terms energy: -134.859629 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -46.344 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -533.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303909 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.004 local terms energy: -134.960704 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.478 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509284 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.000 local terms energy: -164.088026 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.724 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.285151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500602 (E_RNA) where: Base-Base interactions energy: -451.021 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.004 local terms energy: -158.476119 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.185 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -587.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701466 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -155.295871 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.639 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: 393 Temperature: 1.050000 Total energy: -595.114249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273279 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.002 local terms energy: -160.242084 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.296 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.465279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798492 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.002 local terms energy: -148.605034 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -579.726155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866392 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.001 local terms energy: -147.950544 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.994 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -577.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434990 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.047 local terms energy: -152.810641 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -557.163875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.163875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465823 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.036 local terms energy: -152.017748 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.302 (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: 393 Temperature: 1.300000 Total energy: -551.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480729 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.003 local terms energy: -146.743537 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.645 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -529.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080934 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.050 local terms energy: -130.521719 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -46.307 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760278 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.001 local terms energy: -160.979809 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -608.452526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707156 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.122 local terms energy: -165.571558 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.257 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: 394 Temperature: 1.000000 Total energy: -600.581864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812063 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.045 local terms energy: -163.220160 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -46.730 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: 394 Temperature: 1.050000 Total energy: -587.618179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989351 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.006 local terms energy: -150.880101 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.622 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: 394 Temperature: 1.100000 Total energy: -587.910023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324753 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.002 local terms energy: -160.075939 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.399934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653581 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -163.011 Base-Backbone interact. energy: 1.235 local terms energy: -149.660320 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -562.097890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606244 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.009 local terms energy: -150.360574 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.355251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536237 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.005 local terms energy: -148.553385 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.767831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400619 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.251 local terms energy: -150.805653 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.656714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.879639 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.127 local terms energy: -128.976346 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -610.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957060 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.283 local terms energy: -165.745954 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -52.021 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -602.756715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043878 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.125 local terms energy: -156.919783 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -591.834619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944954 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.000 local terms energy: -156.230729 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.683 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -588.435594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616326 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.074 local terms energy: -159.015069 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -580.856002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.856002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238126 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.280 local terms energy: -152.102495 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -48.805 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.383826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804150 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.160 local terms energy: -155.986269 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.161041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637908 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.001 local terms energy: -144.814866 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.475 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.522232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862579 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.004 local terms energy: -144.266181 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -554.325140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667327 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.002 local terms energy: -141.776279 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -557.816060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191531 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.000 local terms energy: -142.797396 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.895 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.592906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659431 (E_RNA) where: Base-Base interactions energy: -452.583 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.165 local terms energy: -160.911549 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.928 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.569535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726458 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.006 local terms energy: -162.899080 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658699 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.000 local terms energy: -164.819275 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -48.767 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -599.038708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285412 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.002 local terms energy: -157.944002 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.112 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: 396 Temperature: 1.100000 Total energy: -576.771854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959242 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -166.300 Base-Backbone interact. energy: 0.066 local terms energy: -149.850404 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.775 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -572.761423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.761423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056021 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.010 local terms energy: -144.701195 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.008 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.492418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725619 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.042 local terms energy: -150.519316 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -565.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421161 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.835 local terms energy: -149.025692 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -561.771962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102191 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -137.909541 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -46.841 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -558.561163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629298 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.001 local terms energy: -141.627092 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.062 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.612757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773433 (E_RNA) where: Base-Base interactions energy: -452.218 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.041 local terms energy: -163.647068 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.744209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950903 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.000 local terms energy: -168.430357 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.389061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587302 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.024 local terms energy: -161.505971 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -597.522316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877143 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.001 local terms energy: -162.462917 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -590.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320116 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -152.180072 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.062 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.305917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409923 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.092 local terms energy: -153.324472 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.522 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -570.527335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932405 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.051 local terms energy: -145.088054 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.784 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -561.591608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891701 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.004 local terms energy: -145.280337 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.251 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -567.488992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861281 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.003 local terms energy: -143.997450 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -545.877240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.877240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963806 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.002 local terms energy: -142.152894 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.046 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -613.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293681 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.000 local terms energy: -173.096362 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -52.578 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -609.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268002 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.002 local terms energy: -170.325359 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027685 (E_RNA) where: Base-Base interactions energy: -449.096 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.123 local terms energy: -144.809282 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.099 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.632178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909971 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.005 local terms energy: -155.543670 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.820485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296511 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.128 local terms energy: -160.473367 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.643485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911758 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.442727 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -565.635432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475694 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.003 local terms energy: -146.561859 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.891 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -550.092832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778152 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.003 local terms energy: -134.084550 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.082 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: 398 Temperature: 1.300000 Total energy: -545.772905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207996 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.003 local terms energy: -142.972511 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.535 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -541.734019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.734019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990912 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.160 local terms energy: -134.841698 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.877 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.377998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692788 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.002 local terms energy: -167.561318 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -586.112894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286924 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.005 local terms energy: -147.340535 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.633 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -599.189263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328148 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.417 local terms energy: -157.548518 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.269 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -600.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.975268 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.000 local terms energy: -159.846914 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -588.263798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318416 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.056536 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.950822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479148 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.005 local terms energy: -152.048356 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351259 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.294 local terms energy: -150.082904 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.091536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373980 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.756563 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -534.896151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483006 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.006 local terms energy: -134.942355 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -538.185085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.498190 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.025 local terms energy: -128.263186 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -48.600 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.185415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239677 (E_RNA) where: Base-Base interactions energy: -447.382 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.003 local terms energy: -158.855173 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.767 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: 400 Temperature: 0.950000 Total energy: -602.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029396 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.000 local terms energy: -166.096465 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -597.045023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301393 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.418 local terms energy: -163.986244 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047132 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.003 local terms energy: -161.747500 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -598.775207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118595 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.000 local terms energy: -160.320554 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -579.757060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996800 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -169.842 Base-Backbone interact. energy: 1.083 local terms energy: -145.492090 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -569.659247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956392 (E_RNA) where: Base-Base interactions energy: -415.040 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.057 local terms energy: -154.859716 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -574.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931895 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.323 local terms energy: -147.860874 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -554.794702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008515 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.241 local terms energy: -143.541411 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -530.364620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477406 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.007 local terms energy: -130.782685 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.460 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -605.079553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186467 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.201436 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -606.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254829 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.002 local terms energy: -162.545679 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -601.079804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337208 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.007 local terms energy: -156.587785 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -606.209206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316095 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.002 local terms energy: -158.761878 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -577.713090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890973 (E_RNA) where: Base-Base interactions energy: -422.761 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.003 local terms energy: -155.298669 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.874277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236061 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -161.341 Base-Backbone interact. energy: 0.390 local terms energy: -146.087661 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -573.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974924 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -155.242403 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -566.536102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913126 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.001 local terms energy: -151.692078 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -548.971334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297139 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.002 local terms energy: -136.552629 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -533.312720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.106360 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.002 local terms energy: -136.090796 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.583439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724887 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.000 local terms energy: -155.707295 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.700722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922394 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.526699 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -606.859263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911971 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.829798 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455903 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.002 local terms energy: -154.403116 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.055 (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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -581.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572571 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.002 local terms energy: -153.028737 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -572.556756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916338 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.000 local terms energy: -156.441599 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.290 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -585.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492728 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.238 local terms energy: -147.758306 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.065 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -567.451521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716058 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.001 local terms energy: -149.239605 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -542.441916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953522 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.002 local terms energy: -144.808811 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -548.842211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369198 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.011 local terms energy: -139.237040 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -610.066294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.543038 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.000 local terms energy: -171.589844 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.718747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919179 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.000 local terms energy: -164.106241 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -594.792892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403929 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.842160 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623150 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -160.512713 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.608 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.148636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302875 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.004 local terms energy: -149.018053 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -577.406885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.778038 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -154.846112 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.419 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -576.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673700 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.000 local terms energy: -148.198889 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -554.949759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187181 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.125 local terms energy: -139.797264 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.237 (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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -553.448266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657564 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.004 local terms energy: -147.961901 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -544.997860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369939 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.018 local terms energy: -135.203081 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -46.291 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -615.453889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.576500 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.000 local terms energy: -166.105583 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -52.318 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.124810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196782 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.001 local terms energy: -159.509355 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.221671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645749 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.001 local terms energy: -157.053162 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -580.402264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489237 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.001 local terms energy: -153.640140 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654652 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.000 local terms energy: -154.873853 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.497225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668347 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.014 local terms energy: -156.825886 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.171 (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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -580.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571177 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -151.505006 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.151 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -545.511888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.511888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.780926 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.002 local terms energy: -139.348627 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -566.020450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633153 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.009 local terms energy: -153.099796 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -547.873379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606369 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.472 local terms energy: -135.955053 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -49.018 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926281 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.000 local terms energy: -163.585651 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.072 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: 405 Temperature: 0.950000 Total energy: -601.034698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174477 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.001 local terms energy: -159.751332 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.407 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -590.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898496 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -154.091256 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.209 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -593.134404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227558 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.008 local terms energy: -149.031159 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.918585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284310 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.002 local terms energy: -141.522180 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.433763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105328 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.009 local terms energy: -142.862480 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.575 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -578.379263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905131 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.004 local terms energy: -155.299138 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.156147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434786 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.004 local terms energy: -138.719550 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -543.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572987 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.241 local terms energy: -139.107724 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -543.534856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.534856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736097 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.007 local terms energy: -130.855364 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -46.736 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.609490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948518 (E_RNA) where: Base-Base interactions energy: -453.459 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.488754 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271043 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.005 local terms energy: -160.068134 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.616 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -584.941506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293170 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.007 local terms energy: -151.685198 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.739634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211340 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.006 local terms energy: -149.161389 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.762 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -578.532716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072613 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.007 local terms energy: -143.849512 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.038046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243758 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -143.849508 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.879026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313934 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.002 local terms energy: -145.096957 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -556.425140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.798420 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.042 local terms energy: -141.413396 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.944 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -555.915254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117962 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -138.719115 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -524.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536903 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.291 local terms energy: -128.941086 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.417054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624973 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -162.041 Base-Backbone interact. energy: 0.142 local terms energy: -160.196949 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.598 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818973 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.241 local terms energy: -158.940521 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -606.540645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598123 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.004 local terms energy: -169.155580 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.883947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025027 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.001 local terms energy: -151.893643 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.252766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704713 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.002 local terms energy: -150.562785 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.373 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: 407 Temperature: 1.150000 Total energy: -563.177045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517222 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.005 local terms energy: -140.457965 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -562.592076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984222 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.002 local terms energy: -145.677571 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -564.398829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175138 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.007 local terms energy: -151.807403 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -561.674756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936342 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.003 local terms energy: -139.675898 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -551.180457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.710268 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.581 local terms energy: -136.955682 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -47.713 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.021324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125769 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.005 local terms energy: -160.960134 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.148523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335577 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.000 local terms energy: -159.340638 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -591.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725040 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.045 local terms energy: -164.225812 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -601.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980670 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.004 local terms energy: -160.591133 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.101 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -575.607960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782986 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.048 local terms energy: -146.002157 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -572.350098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905858 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.005 local terms energy: -156.726108 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.273962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510602 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.654 local terms energy: -155.524153 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -561.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540321 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.000 local terms energy: -150.420107 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -539.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507728 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.008 local terms energy: -129.340891 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -543.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008463 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.001 local terms energy: -131.383246 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.420413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636143 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.005 local terms energy: -162.761023 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733465 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.122 local terms energy: -165.799428 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.083 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.662963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930102 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.002 local terms energy: -163.309939 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -597.167445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547024 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.008 local terms energy: -154.518214 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.824 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -583.135468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673841 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.915931 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -46.836 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -574.983182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294962 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.009 local terms energy: -154.216473 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -569.573945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615918 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.239 local terms energy: -134.817304 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.386 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -550.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672512 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.001 local terms energy: -144.928162 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -44.685 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -553.600666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946841 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.001 local terms energy: -140.927114 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -548.235904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560380 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.002 local terms energy: -148.216036 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.034 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -607.542864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840708 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.001 local terms energy: -162.700214 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.988 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -596.397822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467628 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -156.013217 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.419033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822337 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.041 local terms energy: -152.200850 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.441261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681390 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.000 local terms energy: -152.714230 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -579.766787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905841 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.046 local terms energy: -146.867217 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.622 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: 410 Temperature: 1.150000 Total energy: -576.001899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336327 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.228 local terms energy: -150.323626 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.690992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102156 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.004 local terms energy: -146.294988 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -569.359322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559528 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.002 local terms energy: -146.717834 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.010213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.308401 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.001 local terms energy: -133.734609 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -545.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383064 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.011 local terms energy: -144.090941 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -612.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.836920 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -178.507 Base-Backbone interact. energy: -0.003 local terms energy: -162.838679 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.689297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094390 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.001 local terms energy: -165.907105 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.652 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -606.493517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803806 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.003 local terms energy: -165.384329 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.046684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401680 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.004 local terms energy: -162.827829 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.898667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007672 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.005 local terms energy: -158.724728 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.657 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.438560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798412 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.095131 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.060 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -575.981463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089990 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.011 local terms energy: -155.405725 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -552.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986555 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.260 local terms energy: -139.069570 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -565.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284021 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -151.872102 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.646 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -556.132112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335299 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.000 local terms energy: -135.515764 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183698 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.122 local terms energy: -168.834992 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.462 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.005422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271819 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.761695 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.271 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.214194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416495 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.528111 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -591.517488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773794 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.281 local terms energy: -161.608793 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -573.813809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935247 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.010 local terms energy: -156.404555 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -586.267816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501286 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.000 local terms energy: -164.952292 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -48.235 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -571.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772380 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -163.946 Base-Backbone interact. energy: 0.886 local terms energy: -150.600075 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -540.839909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450689 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.005 local terms energy: -141.909501 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.611 (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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -564.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798992 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.415 local terms energy: -148.004635 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -52.542 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -557.044712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690959 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.022 local terms energy: -142.995632 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -49.306 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229055 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.482032 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.921 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -609.802605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876961 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.013 local terms energy: -164.975748 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.408467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737954 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.003 local terms energy: -159.575616 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.516 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -588.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455884 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.011 local terms energy: -148.585581 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -48.972 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -585.905028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195665 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.002 local terms energy: -151.702140 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -583.438495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635351 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.050 local terms energy: -151.915007 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -565.154342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786044 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.005 local terms energy: -140.795983 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -560.128252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.695084 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.006 local terms energy: -150.269046 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.655 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -535.871592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.334441 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.001 local terms energy: -135.438038 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -554.717602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106036 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.017 local terms energy: -139.585582 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -612.912886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.912886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047787 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.041 local terms energy: -169.303078 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -607.860946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900611 (E_RNA) where: Base-Base interactions energy: -445.290 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.003 local terms energy: -162.607251 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.796 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.767967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862629 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.011 local terms energy: -162.390957 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.479 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.811419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032994 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -169.862 Base-Backbone interact. energy: 0.249 local terms energy: -160.970218 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -582.336694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621854 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.007 local terms energy: -147.945550 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -48.484 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -572.786163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979939 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.003 local terms energy: -149.056262 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -567.715251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046959 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.793 local terms energy: -150.833381 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -567.687204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948648 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.020 local terms energy: -154.275935 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -552.510536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141755 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.001 local terms energy: -137.027656 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -557.474595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195048 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.001 local terms energy: -138.319350 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -612.199603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337256 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.575 local terms energy: -165.607505 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.532 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -608.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008062 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.000 local terms energy: -165.893678 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -594.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486757 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.003 local terms energy: -158.209011 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.913 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -594.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459739 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.003 local terms energy: -153.496731 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.547753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792503 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.043 local terms energy: -151.465309 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -588.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448750 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.366977 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.768 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: 415 Temperature: 1.200000 Total energy: -572.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926484 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.000 local terms energy: -146.530795 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -570.974895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536029 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.588 local terms energy: -151.563771 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -46.551 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.293378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843528 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.001 local terms energy: -150.099680 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -559.416913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510831 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.001 local terms energy: -148.361768 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.465 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -614.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596906 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.000 local terms energy: -171.098602 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.212 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -598.885171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967606 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.010 local terms energy: -165.602128 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.353989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415596 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.002 local terms energy: -169.913303 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.720200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615200 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.002 local terms energy: -160.164949 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.895 (S_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: -580.910553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176152 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.003 local terms energy: -160.634628 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.533189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896918 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.002 local terms energy: -145.907215 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.510 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -578.019627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741336 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.001 local terms energy: -151.867442 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -562.233567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510350 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.001 local terms energy: -151.629385 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.233251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398462 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.280 local terms energy: -149.662163 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -544.894890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.923534 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -140.585630 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.373 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -620.417866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.594246 (E_RNA) where: Base-Base interactions energy: -458.316 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.277817 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -602.148474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420366 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.006 local terms energy: -164.932917 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.867 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: 417 Temperature: 1.000000 Total energy: -602.340320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671936 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.211 local terms energy: -165.469587 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.617 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -587.649031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129962 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.000 local terms energy: -156.318358 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404335 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.143473 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -564.881691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168834 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.075 local terms energy: -156.212903 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -566.713461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954141 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.003 local terms energy: -149.653012 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -568.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816217 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.003 local terms energy: -144.913896 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -49.631 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -557.081446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667935 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.873611 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -538.593133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127842 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.633 local terms energy: -135.383072 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -610.874836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.874836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288894 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.002 local terms energy: -170.816587 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -606.290326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645733 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -175.950 Base-Backbone interact. energy: -0.041 local terms energy: -157.549832 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.467 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.814359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077927 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.001 local terms energy: -161.249723 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.969915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545444 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.000 local terms energy: -153.575715 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -47.864 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.971114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594147 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.606517 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.095070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303839 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.003 local terms energy: -146.674842 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -571.981960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139259 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.127 local terms energy: -148.814776 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.565 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -559.658836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738769 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.003 local terms energy: -153.025286 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.739 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -564.458895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829837 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.001 local terms energy: -144.756965 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.022427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849925 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.021 local terms energy: -139.698229 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.814115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891671 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.002 local terms energy: -164.486947 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816745 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -170.210647 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.456467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579592 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.003 local terms energy: -164.951471 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.151 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: 419 Temperature: 1.050000 Total energy: -593.528680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831303 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.213 local terms energy: -152.522000 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -579.515571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635912 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.004 local terms energy: -157.646457 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -578.483042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933307 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.002 local terms energy: -146.454676 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -576.878865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330217 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.393454 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -554.942358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192504 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.027 local terms energy: -148.886856 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.982 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -548.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616991 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.213 local terms energy: -136.351792 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -551.005284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445836 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.001 local terms energy: -139.001047 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -611.562852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923178 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.004 local terms energy: -168.105308 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -597.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652958 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.003 local terms energy: -164.629317 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.655907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813295 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.084 local terms energy: -159.873763 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.169 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -603.801433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911712 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.000 local terms energy: -162.133574 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.797396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059313 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.043 local terms energy: -148.475002 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -50.247 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: 420 Temperature: 1.150000 Total energy: -577.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383904 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -148.168629 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -567.550638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019184 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.293 local terms energy: -142.836979 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -556.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993879 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.000 local terms energy: -138.024568 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -49.586 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -550.164177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504030 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.043 local terms energy: -149.063427 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -546.040846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224246 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.083 local terms energy: -131.839662 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.866221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284379 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.000 local terms energy: -163.477292 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -601.668711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809106 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.000 local terms energy: -165.400078 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.098 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353944 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.001 local terms energy: -154.882538 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.461 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.708226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012717 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.314089 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -590.430071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514268 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.814 local terms energy: -159.029753 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -569.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650158 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.002 local terms energy: -152.697903 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -575.142076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345967 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.006 local terms energy: -157.011155 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -48.978 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -566.044712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357028 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.165 local terms energy: -143.464412 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.676336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.926543 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -138.958730 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -560.147829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658745 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.006 local terms energy: -150.637087 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -616.673767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.673767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899710 (E_RNA) where: Base-Base interactions energy: -451.981 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.144974 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.893051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031652 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.239 local terms energy: -164.419460 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -604.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831976 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.015 local terms energy: -161.457454 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.609 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -598.427816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396091 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.216 local terms energy: -167.867845 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -581.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877729 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.005 local terms energy: -147.846868 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.264 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -575.187821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423631 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.123 local terms energy: -155.245550 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724401 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.125 local terms energy: -160.138981 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -558.775028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241718 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.003 local terms energy: -152.349257 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -549.846680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195473 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.159 local terms energy: -141.477174 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -565.024028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537754 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.413 local terms energy: -153.299355 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.318338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378217 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.000 local terms energy: -166.456207 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -604.502327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546155 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.248 local terms energy: -165.301922 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761820 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.283 local terms energy: -158.209549 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646048 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.003 local terms energy: -153.606699 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.114 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -585.614285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202657 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -151.000379 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -585.520866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854195 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.002 local terms energy: -161.456617 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050055 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -139.028343 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.696046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477702 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -151.957 Base-Backbone interact. energy: 0.100 local terms energy: -157.605494 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -548.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288315 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.015 local terms energy: -135.048049 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -560.791249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242211 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.002 local terms energy: -148.145920 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.281 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -605.820311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021475 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.008 local terms energy: -165.992079 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -614.722675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.722675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826364 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.001 local terms energy: -167.642913 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.594 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -609.950844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.950844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066428 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.003 local terms energy: -162.024153 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.047743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594824 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.001 local terms energy: -152.270536 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -589.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723383 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.004 local terms energy: -153.656513 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -589.989506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470433 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.035 local terms energy: -159.684196 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.756787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.367544 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -166.205 Base-Backbone interact. energy: 0.281 local terms energy: -144.799498 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -567.693239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989652 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.043 local terms energy: -155.303370 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -552.373403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784363 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -159.303 Base-Backbone interact. energy: 1.057 local terms energy: -140.233550 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -48.182 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -546.144484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216547 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.017 local terms energy: -139.668809 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -47.999 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.715965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825071 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.329085 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -611.189851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.286184 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.004 local terms energy: -170.303639 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.611 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -601.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154678 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -167.180890 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -604.072987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167506 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.002 local terms energy: -163.674121 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.978990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244972 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.002 local terms energy: -153.937648 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.716163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892366 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.051 local terms energy: -148.917386 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -587.531625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020185 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.000 local terms energy: -152.841984 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -52.912 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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -555.314298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961332 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.007 local terms energy: -134.252178 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -554.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908682 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.003 local terms energy: -140.851975 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561939 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.124 local terms energy: -136.737559 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.835 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.475707 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.043 local terms energy: -169.856021 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.287223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.287223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383712 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -162.048169 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.415010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703784 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.280 local terms energy: -163.278470 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.181296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.543635 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.244 local terms energy: -154.186895 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -46.373 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.064124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478156 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.044 local terms energy: -154.827166 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -572.116376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292862 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.002 local terms energy: -139.724061 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.717035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213727 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.023 local terms energy: -154.918134 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -53.275 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -549.443344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159724 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.157 local terms energy: -139.862683 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -550.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855767 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -135.461260 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -538.490110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.490110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928480 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.010 local terms energy: -138.395019 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.633647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151282 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.001 local terms energy: -173.941924 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.946372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191985 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -159.934153 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.163 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -598.831695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193041 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.147599 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.690 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.209948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413394 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.001 local terms energy: -164.383757 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.580348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650567 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.004 local terms energy: -155.967024 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -582.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166705 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.005 local terms energy: -155.978185 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -573.561334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676141 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.214 local terms energy: -143.023050 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.633930 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.002 local terms energy: -150.775639 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -545.003341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847125 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.212 local terms energy: -142.710681 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -542.984738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425861 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.002 local terms energy: -137.314887 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.679 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066665 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.011 local terms energy: -168.534467 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.362 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -592.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184004 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.003 local terms energy: -167.972064 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.186 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: 428 Temperature: 1.000000 Total energy: -588.792028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044064 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -157.733624 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.866 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: 428 Temperature: 1.050000 Total energy: -593.650024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880798 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.000 local terms energy: -164.804990 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.273456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606835 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.004 local terms energy: -151.226908 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.941 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: 428 Temperature: 1.150000 Total energy: -570.316923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691000 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.000 local terms energy: -139.788972 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.784280 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -157.184 Base-Backbone interact. energy: 0.972 local terms energy: -146.516806 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -562.306721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.285492 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.400971 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -556.876981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962139 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.043 local terms energy: -148.909657 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -543.336977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689507 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.000 local terms energy: -140.048273 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762422 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.001 local terms energy: -168.955899 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -588.250164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363077 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.005 local terms energy: -159.805124 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -582.127192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574445 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.006 local terms energy: -148.798781 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926643 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -157.646777 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -51.506 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: 429 Temperature: 1.100000 Total energy: -576.031466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393492 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.016 local terms energy: -156.592971 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -575.842308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179033 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.057 local terms energy: -153.696171 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.726 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -579.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303121 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.591 local terms energy: -150.699795 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -562.490377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805169 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -142.733450 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -547.946702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086807 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.004 local terms energy: -137.318238 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -536.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473162 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.575 local terms energy: -152.717277 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -592.455738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127983 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.044 local terms energy: -158.333983 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.998 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: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -606.894002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114336 (E_RNA) where: Base-Base interactions energy: -444.568 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.044 local terms energy: -162.502460 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -595.887750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128011 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.495435 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.727 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -581.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225603 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.004 local terms energy: -151.476101 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.735 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.443301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644477 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.000 local terms energy: -154.019807 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -580.970319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766801 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.180 local terms energy: -159.216111 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -576.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749107 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.294 local terms energy: -152.471237 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -566.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336002 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -145.057909 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.753 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -567.851447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043430 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -164.016 Base-Backbone interact. energy: 0.019 local terms energy: -137.864038 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -549.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168134 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.064 local terms energy: -153.262770 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.905935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032839 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.037 local terms energy: -162.835107 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.621 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -610.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103098 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.001 local terms energy: -160.387151 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.985 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: 431 Temperature: 1.000000 Total energy: -597.385705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.385705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509298 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.002 local terms energy: -156.914649 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.483 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -596.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674040 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.530652 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -583.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315353 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -144.835509 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -586.705844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972101 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.163 local terms energy: -154.037927 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -570.242711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607408 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.045 local terms energy: -147.972187 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -563.411653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627201 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.068 local terms energy: -147.723090 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.833 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -562.870143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107789 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.282 local terms energy: -144.452331 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -536.977748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772181 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.319 local terms energy: -143.155569 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -609.222456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473351 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.000 local terms energy: -173.932248 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -598.066948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134632 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.002 local terms energy: -165.338416 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.495 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -602.803420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.803420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284978 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.015 local terms energy: -159.773487 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.197670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.197670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607643 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.009 local terms energy: -151.121979 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -51.353 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.079061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342865 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.250 local terms energy: -162.994251 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -569.171107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543931 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.000 local terms energy: -139.966365 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -561.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599804 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.011 local terms energy: -153.634024 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -566.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502901 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.001 local terms energy: -147.020483 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -556.129172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.544726 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.006 local terms energy: -154.959413 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.538 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -538.664727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778005 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.669 local terms energy: -144.990575 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.175 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.768197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866611 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.000 local terms energy: -163.551462 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.302967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.302967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690226 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.001 local terms energy: -162.267217 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -600.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148169 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.123 local terms energy: -155.337761 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.793 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: 433 Temperature: 1.050000 Total energy: -583.824225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962826 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.003 local terms energy: -154.581249 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -580.788701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977784 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.045 local terms energy: -150.992621 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -570.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928851 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -151.090590 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.297 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.864760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242803 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.010 local terms energy: -145.786264 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -560.969450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.969450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253168 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.002 local terms energy: -138.690885 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.284 (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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -552.936035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244874 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.157 local terms energy: -151.637676 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -545.689620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178117 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -131.724217 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.648025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.648025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752461 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.000 local terms energy: -169.612951 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -606.712499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900709 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.001 local terms energy: -160.345469 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.920 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: 434 Temperature: 1.000000 Total energy: -598.328088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706184 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.336 local terms energy: -158.730980 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.904 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165694 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.698 local terms energy: -156.715408 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.227330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536571 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.013 local terms energy: -159.810368 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -564.613151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142542 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.020 local terms energy: -153.076813 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -556.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623209 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.004 local terms energy: -134.790017 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -47.626 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -571.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740591 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.769302 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -553.781014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559091 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.002 local terms energy: -141.514690 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -544.308416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744511 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.163 local terms energy: -129.646942 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.931476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468378 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.007 local terms energy: -173.410378 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -607.404965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500581 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.238451 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -600.892564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945063 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.000 local terms energy: -164.376860 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -595.815706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976368 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -165.174684 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.394 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -590.298301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628096 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.009 local terms energy: -161.599388 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -567.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751443 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.043 local terms energy: -153.691526 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -562.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539182 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.002 local terms energy: -149.126647 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -549.955962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331499 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.003 local terms energy: -148.649614 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -556.032089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189818 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.004 local terms energy: -136.738034 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -557.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848570 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -137.533207 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -616.639180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.639180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.891890 (E_RNA) where: Base-Base interactions energy: -446.119 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.008 local terms energy: -170.764867 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216036 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -165.424322 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.186814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367850 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.002 local terms energy: -152.479464 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.277058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393862 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.209148 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -576.222030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841354 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.344 local terms energy: -142.587384 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.487 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -586.656381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221492 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.007 local terms energy: -153.438384 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -561.791179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329370 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.008 local terms energy: -152.545633 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -562.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785605 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.044 local terms energy: -158.518077 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.316 (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: 436 Temperature: 1.300000 Total energy: -550.891344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433374 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.002 local terms energy: -137.224853 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.496 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: 436 Temperature: 1.350000 Total energy: -547.460271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246339 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.413 local terms energy: -149.338102 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -46.920 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -621.293269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.293269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.491450 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.001 local terms energy: -172.188937 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.646411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796743 (E_RNA) where: Base-Base interactions energy: -446.049 where: short stacking energy: -171.411 Base-Backbone interact. energy: 0.030 local terms energy: -159.777477 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -602.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507213 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.497785 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.369002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523035 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.001 local terms energy: -144.640508 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.060667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187911 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.003 local terms energy: -150.842060 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -569.308708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447817 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.015 local terms energy: -147.889807 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -575.906680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150019 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.002 local terms energy: -150.370586 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -558.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207052 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.008 local terms energy: -142.955538 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -542.365330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099100 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.015 local terms energy: -146.812466 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -541.760610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093547 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.001 local terms energy: -138.839118 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -617.825322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.910908 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.414 local terms energy: -170.080067 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.890 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -610.499030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662903 (E_RNA) where: Base-Base interactions energy: -448.465 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.196932 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -605.427008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675067 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.280 local terms energy: -167.509426 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -51.571 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: 438 Temperature: 1.050000 Total energy: -584.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254109 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.042 local terms energy: -153.688205 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -47.502 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -570.284758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569380 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.876 local terms energy: -154.155677 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.791 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.217198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638231 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.002 local terms energy: -149.856586 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -573.468626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767622 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -154.707708 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -569.717902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499002 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.004 local terms energy: -145.900120 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.501 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -554.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906363 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.011 local terms energy: -147.593434 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -542.153889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485760 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.004 local terms energy: -135.019050 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -615.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.649859 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.001 local terms energy: -165.757016 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -605.802915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957758 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.000 local terms energy: -162.227705 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.592654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760637 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.003 local terms energy: -160.998060 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.991 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.149855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654748 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.005 local terms energy: -152.174563 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.858742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949594 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.574 local terms energy: -148.459489 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.626 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.043774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628429 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.157321 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.074 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -559.268844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724656 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -148.297078 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -566.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055041 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.019 local terms energy: -155.143280 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292545 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.003 local terms energy: -147.188712 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -544.171957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321306 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.002 local terms energy: -136.242213 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.774 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -619.994287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.994287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.211525 (E_RNA) where: Base-Base interactions energy: -451.655 where: short stacking energy: -177.203 Base-Backbone interact. energy: -0.000 local terms energy: -168.903899 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -608.949783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097385 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.001 local terms energy: -165.826223 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -600.501880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734253 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -170.560 Base-Backbone interact. energy: 1.336 local terms energy: -171.081916 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.813 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -601.623787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802475 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.165 local terms energy: -166.637098 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -601.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277952 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.000 local terms energy: -163.388849 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -578.379838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653923 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.005 local terms energy: -147.887086 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -577.098019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247544 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.003 local terms energy: -145.337038 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -553.058330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633692 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.416 local terms energy: -136.045800 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -556.660104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286123 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -140.616614 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -548.717437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122629 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.001 local terms energy: -140.187272 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.112 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -615.858529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.858529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218100 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.002 local terms energy: -169.320689 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.520688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995621 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.003 local terms energy: -165.882333 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.339 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -606.553791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786274 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -167.742271 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.182 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -596.449856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786771 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.005 local terms energy: -158.157187 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -588.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875289 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.005 local terms energy: -158.847690 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -583.396802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478230 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.000 local terms energy: -155.211731 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -578.866371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323850 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -150.199178 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -552.203906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633163 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.005 local terms energy: -149.836996 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -567.691682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226017 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.003 local terms energy: -146.159109 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.600 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -548.767640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250596 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.004 local terms energy: -152.622734 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560233 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.006 local terms energy: -175.828796 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -606.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334327 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.009 local terms energy: -167.288880 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -599.057602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422439 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.903042 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -50.175 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: 442 Temperature: 1.050000 Total energy: -601.313873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524562 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.240 local terms energy: -159.580459 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.294706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812983 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.000 local terms energy: -156.861862 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -570.145881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671085 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.044 local terms energy: -152.584157 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -576.058224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399948 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.211 local terms energy: -153.647897 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -577.387946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806701 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -149.748088 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.110 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -568.997063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584764 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.575 local terms energy: -145.881099 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -552.641131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917727 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.005 local terms energy: -135.758834 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.690265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970854 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.000 local terms energy: -165.977375 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.617 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -614.931339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.298976 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -178.654 Base-Backbone interact. energy: 0.576 local terms energy: -167.344213 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -599.438027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536935 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.008417 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -587.903109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065650 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.002 local terms energy: -151.446798 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.638679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135924 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.003 local terms energy: -152.988389 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.719 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -581.683531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089022 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.952129 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -574.286460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383718 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.004 local terms energy: -137.013126 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.097 (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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -567.450159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024675 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -161.659 Base-Backbone interact. energy: 1.081 local terms energy: -158.276587 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.647 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -547.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015881 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.212 local terms energy: -137.962706 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -536.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803454 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.243 local terms energy: -136.455628 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.339 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.307133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391132 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.123 local terms energy: -156.782593 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -607.241035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760829 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.003 local terms energy: -171.195860 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.917 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -602.725822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.899845 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.002 local terms energy: -161.854456 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.398502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650797 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.001 local terms energy: -156.979536 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -589.235862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678941 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.004 local terms energy: -159.858341 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -585.108622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640098 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.000 local terms energy: -159.311838 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -574.254931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588514 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.001 local terms energy: -145.101178 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -563.687347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002286 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.018 local terms energy: -152.538098 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -559.157214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519984 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.005 local terms energy: -147.238952 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.001 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -543.593166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963511 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.046 local terms energy: -142.004814 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -612.256033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.256033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339154 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.000 local terms energy: -164.369325 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.113944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.113944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459433 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.002 local terms energy: -158.613633 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -52.442 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: 445 Temperature: 1.000000 Total energy: -591.002454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097706 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.758806 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.161 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -591.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796165 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.003 local terms energy: -152.902287 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.892013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091658 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.092372 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -52.307 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.093290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299781 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.010 local terms energy: -160.269543 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.254 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -568.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681109 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.166 local terms energy: -150.561239 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.740 (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: 445 Temperature: 1.250000 Total energy: -566.090826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824916 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.364 local terms energy: -146.617917 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.541 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -558.177488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469005 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.725243 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -548.295759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615481 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -136.903362 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -615.538190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697964 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.002 local terms energy: -170.667235 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.096893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190473 (E_RNA) where: Base-Base interactions energy: -445.959 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.010 local terms energy: -156.247937 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.911107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209170 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.045 local terms energy: -163.719963 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.976 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.753433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964675 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.053577 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -585.176206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590686 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.000 local terms energy: -150.053027 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -582.415003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560742 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -156.041927 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -575.359272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565966 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.009 local terms energy: -144.642078 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.477582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216733 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.123 local terms energy: -142.463261 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -552.554040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847366 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -131.462984 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -555.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345484 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.006 local terms energy: -155.662735 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -601.617675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711037 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.003 local terms energy: -155.209256 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.919 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -607.061097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505015 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.046 local terms energy: -163.701779 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894401 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.004 local terms energy: -157.469225 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -591.928754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501332 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.548794 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.894 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170046 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.162 local terms energy: -143.114285 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -49.787 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.344927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576188 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.014 local terms energy: -140.794355 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -567.097291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712146 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.122 local terms energy: -148.157617 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -552.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701519 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -159.221 Base-Backbone interact. energy: 0.210 local terms energy: -133.070975 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -538.516415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769049 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.124 local terms energy: -133.341431 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -43.795 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -559.197094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437216 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.009 local terms energy: -141.730204 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647142 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -172.847443 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -48.601 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.723548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256774 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.401 local terms energy: -165.882398 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.421 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -590.907831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351375 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.158 local terms energy: -155.032593 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -589.738819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890184 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.125 local terms energy: -166.407623 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -595.706035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203705 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.004 local terms energy: -157.776367 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.213005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367966 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.005 local terms energy: -146.093752 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -571.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514467 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.248 local terms energy: -150.751956 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.268 (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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -566.388413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018792 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.239 local terms energy: -146.138441 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.908 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -561.984484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185751 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.008 local terms energy: -144.845236 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -552.013499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.500759 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.247 local terms energy: -142.852818 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -49.707 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -619.383644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.383644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.560041 (E_RNA) where: Base-Base interactions energy: -454.597 where: short stacking energy: -181.731 Base-Backbone interact. energy: -0.002 local terms energy: -164.960813 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.491 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -610.716678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905091 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.536602 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -51.464 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -596.159675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647633 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.000 local terms energy: -161.583795 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.330 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054301 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.002 local terms energy: -156.431362 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -585.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163563 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.280 local terms energy: -165.333554 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.681 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898142 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.576 local terms energy: -154.493573 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.400 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192155 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.002 local terms energy: -148.529116 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.067 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: 449 Temperature: 1.250000 Total energy: -566.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410251 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.003 local terms energy: -143.030642 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -552.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633754 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.001 local terms energy: -149.258437 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.782 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -559.142421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.439908 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.000 local terms energy: -140.580909 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.885 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.830003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.304101 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.239 local terms energy: -166.352754 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -591.320901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746703 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.164 local terms energy: -159.754002 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.316025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549647 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.037371 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.304 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -596.925732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988329 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.587675 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.717 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -587.512074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713844 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.047 local terms energy: -163.134491 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.488717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910079 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -162.328 Base-Backbone interact. energy: 1.057 local terms energy: -153.617008 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.762 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -565.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345009 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.007 local terms energy: -152.134738 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.284 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -562.567433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850554 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.256 local terms energy: -143.909477 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -553.075752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.075752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362420 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.005 local terms energy: -136.962699 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.674 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -548.147385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446424 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.006 local terms energy: -138.986651 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -608.546493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779946 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.041 local terms energy: -166.530957 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -50.953 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.876729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102851 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.006 local terms energy: -164.395190 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.797486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989166 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.009 local terms energy: -163.494462 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -599.086768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141332 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.003 local terms energy: -159.067489 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.902382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056906 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.001 local terms energy: -147.512701 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -566.746322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632981 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.293 local terms energy: -152.052672 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.131567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342287 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.008 local terms energy: -142.053958 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.273 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -574.600919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633210 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.042 local terms energy: -147.098860 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.648 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -571.079995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391035 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.001 local terms energy: -149.938745 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -543.789105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177539 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.291 local terms energy: -141.289629 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.166011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.532737 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.000 local terms energy: -171.130541 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -53.334 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.707558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904880 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.002 local terms energy: -163.614381 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.873827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274371 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -168.447071 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -574.977652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.312276 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.018 local terms energy: -144.156979 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -591.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522553 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.004 local terms energy: -158.920567 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -52.284 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -572.669155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960717 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.240 local terms energy: -146.402916 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -577.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506450 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.053 local terms energy: -150.234857 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603264 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.240 local terms energy: -149.373590 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -551.666807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519831 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.212 local terms energy: -145.198753 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -558.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120687 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.001 local terms energy: -149.551379 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.853 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -611.622442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683716 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.990714 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.580 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.615330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776286 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.000 local terms energy: -158.605749 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -602.506856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776072 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.000 local terms energy: -166.862049 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.648 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: 453 Temperature: 1.050000 Total energy: -583.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769245 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.590 local terms energy: -154.932165 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.119447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648680 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.123 local terms energy: -153.855000 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.368 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -578.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886254 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -150.296968 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.530 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.114388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460343 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.168 local terms energy: -150.627308 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -562.566019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345106 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.156 local terms energy: -157.975217 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -561.965339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342327 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.002 local terms energy: -141.481980 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -546.658057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067679 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.000 local terms energy: -135.098495 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -618.655326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.655326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.793256 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.042 local terms energy: -168.339204 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.916 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -607.174953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378695 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.001 local terms energy: -165.013321 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -597.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534452 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.011 local terms energy: -161.005034 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.108724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.108724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458683 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -162.801 Base-Backbone interact. energy: 0.294 local terms energy: -159.127351 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.764 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: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -572.388947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759136 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.008 local terms energy: -130.123531 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.083 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -569.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780372 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.002 local terms energy: -141.921031 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -558.515380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855523 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.157 local terms energy: -144.101416 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.149 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -549.357609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789186 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.589 local terms energy: -137.545431 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -560.798376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193970 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.035 local terms energy: -154.138456 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -548.260423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.858996 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -128.153075 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -51.984 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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -624.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.676145 (E_RNA) where: Base-Base interactions energy: -452.657 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.001 local terms energy: -172.018572 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.099610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492322 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.041 local terms energy: -156.965253 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.218269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423788 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.000 local terms energy: -171.067384 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.938267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250760 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.006 local terms energy: -152.451309 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.319 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -584.936166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003486 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -149.893552 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -573.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560616 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.007 local terms energy: -152.008622 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -569.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818751 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.447 local terms energy: -152.837908 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -566.386374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625386 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.001 local terms energy: -154.590702 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.782 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -542.936565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015161 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -160.071 Base-Backbone interact. energy: 1.338 local terms energy: -130.473643 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -546.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168857 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.001 local terms energy: -147.487406 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.573 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.261702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.372446 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.853529 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.078046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274265 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.000 local terms energy: -159.816892 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.738279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448301 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.044 local terms energy: -159.310105 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -588.798401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283214 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.374339 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.552 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -586.698568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453028 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.003 local terms energy: -159.170678 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -587.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606656 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.001 local terms energy: -154.536306 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.679 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: 456 Temperature: 1.200000 Total energy: -572.016292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144107 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.002 local terms energy: -138.014353 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -564.806669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317654 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.123 local terms energy: -149.208738 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -551.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805201 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.005 local terms energy: -140.191279 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -548.538617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979531 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.003 local terms energy: -134.854017 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -47.245 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -619.464764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.464764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666657 (E_RNA) where: Base-Base interactions energy: -452.119 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.041 local terms energy: -167.506968 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.607 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -596.942198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185384 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -164.674802 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -613.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.565397 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.000 local terms energy: -170.787042 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -588.698788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819227 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.005 local terms energy: -162.533012 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -590.489288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681524 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.767027 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -567.322599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470584 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -163.496 Base-Backbone interact. energy: 2.223 local terms energy: -147.751739 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -574.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908820 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.782028 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -570.014853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168630 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -145.628115 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -560.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171646 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.127 local terms energy: -145.472401 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -555.137729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900391 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.815 local terms energy: -157.349124 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -619.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.984616 (E_RNA) where: Base-Base interactions energy: -450.264 where: short stacking energy: -177.985 Base-Backbone interact. energy: -0.003 local terms energy: -169.718288 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.428944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843315 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.239 local terms energy: -160.308567 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -603.721878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909053 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.593430 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -593.761948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.761948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931325 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -162.504148 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -591.772327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284840 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.005 local terms energy: -157.192416 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -587.172181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304638 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -148.080533 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -578.538307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.538307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129086 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.244 local terms energy: -153.998153 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -562.533488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799122 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.001 local terms energy: -145.146391 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -49.054 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -561.451623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834843 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.041239 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -555.420991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144895 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.004 local terms energy: -146.144967 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -610.387542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424089 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.003 local terms energy: -170.178023 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -605.823385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065166 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.043 local terms energy: -166.208773 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -601.538991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625663 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.057 local terms energy: -163.134404 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.178 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -592.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586069 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -150.923574 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.367460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784029 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.041 local terms energy: -158.432784 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -585.195005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499131 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -164.511 Base-Backbone interact. energy: 1.151 local terms energy: -158.985861 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.794 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -564.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059273 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.281 local terms energy: -144.139523 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -49.703 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -566.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620191 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.008 local terms energy: -151.406855 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.328 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: 459 Temperature: 1.300000 Total energy: -549.769475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069724 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.043 local terms energy: -145.095022 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.777 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -541.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163945 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.006 local terms energy: -133.493280 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -608.041988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245783 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.000 local terms energy: -169.552051 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.825508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038287 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.001 local terms energy: -166.010198 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -604.719172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190825 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.166 local terms energy: -170.880580 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -591.363594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690568 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.005 local terms energy: -153.794176 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -50.237 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.610514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111020 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -165.958940 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.245932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.245932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686935 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.003 local terms energy: -155.023328 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -564.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151553 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.005 local terms energy: -143.681634 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -565.292264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816774 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.002 local terms energy: -142.867651 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -551.501558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973523 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.124 local terms energy: -141.784317 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -544.610596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.610596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328635 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -129.728694 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -617.249346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.249346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.491016 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.001 local terms energy: -175.216204 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.646 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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -604.792589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908528 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -170.458 Base-Backbone interact. energy: 0.047 local terms energy: -163.802112 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.399109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670259 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.253686 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -597.226924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318468 (E_RNA) where: Base-Base interactions energy: -449.176 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.001 local terms energy: -148.516754 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -588.282711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514742 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.022 local terms energy: -161.957674 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -563.437516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855644 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.002 local terms energy: -145.873762 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -572.804257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942527 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.010 local terms energy: -154.040232 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -571.352323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.352323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177935 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.124 local terms energy: -158.287770 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -551.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094226 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.006 local terms energy: -139.224252 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.129 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: 461 Temperature: 1.350000 Total energy: -557.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741993 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.001 local terms energy: -144.547131 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.101690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237537 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.298 local terms energy: -165.081439 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.007 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: 462 Temperature: 0.950000 Total energy: -608.411483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631376 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.003 local terms energy: -165.044302 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.855498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.855498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094529 (E_RNA) where: Base-Base interactions energy: -443.304 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.122 local terms energy: -159.667834 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.325 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -602.579492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709954 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.045 local terms energy: -164.401049 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -576.202886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490279 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.002 local terms energy: -139.370745 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -574.210410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263095 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -141.742937 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -575.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092800 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.003 local terms energy: -151.434889 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.230 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -572.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478034 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.004 local terms energy: -137.469298 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -556.097662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211859 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -144.834294 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -554.631162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157610 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.009 local terms energy: -138.636886 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -50.177 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -601.304987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.462418 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.000 local terms energy: -168.679360 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -605.264791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429132 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.004 local terms energy: -162.281172 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.828327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943851 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.156 local terms energy: -154.159274 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -581.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040916 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -156.072009 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -580.988719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368765 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -167.257 Base-Backbone interact. energy: 0.358 local terms energy: -154.803320 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.930978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061554 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.004 local terms energy: -150.683437 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -570.597668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806648 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.006 local terms energy: -141.288931 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.036607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260093 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.020 local terms energy: -143.866791 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -52.370 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -549.385442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.690850 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.005 local terms energy: -140.162611 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -554.057564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566011 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.049 local terms energy: -150.416773 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.516 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.110622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196466 (E_RNA) where: Base-Base interactions energy: -452.940 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.000 local terms energy: -158.256086 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.308 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.057138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146576 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.000 local terms energy: -154.725639 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -583.931121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151540 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.035 local terms energy: -156.620685 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -594.934800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229284 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.242 local terms energy: -156.877556 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -578.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376345 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.289 local terms energy: -148.018838 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.956 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -574.970113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401151 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.002 local terms energy: -153.194613 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.776 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -575.538567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899513 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.032 local terms energy: -155.089984 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -564.336746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617081 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.008 local terms energy: -153.781496 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251477 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.001 local terms energy: -149.111875 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -553.351196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750611 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.161 local terms energy: -144.534650 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.340 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -608.679637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917867 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.041 local terms energy: -170.862766 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489308 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.089 local terms energy: -161.570794 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -593.911686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218434 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.003 local terms energy: -164.279186 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -591.931057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565526 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.431 local terms energy: -161.738427 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.398162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705306 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.243 local terms energy: -148.972886 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -580.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715875 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.006 local terms energy: -149.879548 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.154 (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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -564.409274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622801 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.012 local terms energy: -147.235826 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.301 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -562.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835108 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.159 local terms energy: -148.220050 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -568.907950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072289 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.576 local terms energy: -154.145187 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -546.196413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936929 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.010 local terms energy: -140.201647 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490633 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.003 local terms energy: -167.889757 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.887659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036950 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -168.252613 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.823 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.864796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154405 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.002 local terms energy: -157.667771 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -590.759965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865803 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -163.143354 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.151175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296945 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -147.349407 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -583.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007754 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.243 local terms energy: -154.252700 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -571.037313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176637 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.041 local terms energy: -160.862673 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -573.279607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626905 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.000 local terms energy: -160.727488 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -544.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637316 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.014 local terms energy: -137.387818 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -562.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274182 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.278 local terms energy: -141.491434 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -607.344430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516270 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.001 local terms energy: -162.094479 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -598.331337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424554 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.799312 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.130 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.171047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670104 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.122 local terms energy: -151.433126 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -583.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701765 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.947172 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -594.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535552 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.042 local terms energy: -165.148747 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -577.957665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.413524 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -158.538365 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -555.698520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764415 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.002 local terms energy: -137.769407 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -45.291 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -557.947580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116660 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.008 local terms energy: -152.166068 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -559.639525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978153 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.002 local terms energy: -151.104785 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -560.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624018 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -143.578077 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -613.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782235 (E_RNA) where: Base-Base interactions energy: -450.992 where: short stacking energy: -176.422 Base-Backbone interact. energy: -0.002 local terms energy: -162.788335 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -599.721168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991340 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.043 local terms energy: -156.396228 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -596.921266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035214 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -160.072203 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -585.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894132 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.049 local terms energy: -147.809290 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -567.254514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626927 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.139 local terms energy: -142.659402 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -582.883212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165409 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.507008 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -575.263665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911926 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -163.316 Base-Backbone interact. energy: 0.040 local terms energy: -153.416679 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.618310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333737 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.042 local terms energy: -134.383178 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.842 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.934373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035667 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.001 local terms energy: -145.561263 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -535.203070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.203070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539538 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.001 local terms energy: -138.289473 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -613.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.977472 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -175.792 Base-Backbone interact. energy: -0.002 local terms energy: -163.403922 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -53.373 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.234921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407082 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.167 local terms energy: -165.101143 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -594.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554340 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.000 local terms energy: -158.639234 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -590.767107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873970 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.240 local terms energy: -153.878754 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -568.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979640 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.162 local terms energy: -149.511976 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -574.177661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417334 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -167.121 Base-Backbone interact. energy: 0.751 local terms energy: -147.183038 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -577.092000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505969 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.004 local terms energy: -151.929448 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -554.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172353 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.125 local terms energy: -136.731680 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -553.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553669 (E_RNA) where: Base-Base interactions energy: -412.939 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.001 local terms energy: -140.613816 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -539.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.924610 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.006 local terms energy: -125.247971 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.533211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.533211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.930250 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.001 local terms energy: -172.062350 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413808 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.036 local terms energy: -160.261999 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470751 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -167.436 Base-Backbone interact. energy: 0.120 local terms energy: -159.587910 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -583.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115148 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.002 local terms energy: -154.135730 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -584.550352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570909 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -170.166 Base-Backbone interact. energy: 1.428 local terms energy: -147.628021 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -569.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949294 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.001 local terms energy: -151.760881 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -555.448280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844634 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.013 local terms energy: -141.493941 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -565.412340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570715 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.633 local terms energy: -141.154369 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -529.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.981412 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.009 local terms energy: -131.316104 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -557.422295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595986 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.128 local terms energy: -138.588517 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -610.826502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188318 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.002 local terms energy: -162.023265 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.635 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.742754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904656 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.002 local terms energy: -160.328359 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -600.225302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557309 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.122 local terms energy: -159.997134 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -587.542731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575133 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.334 local terms energy: -149.772476 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -571.750049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689561 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.156 local terms energy: -149.254999 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.940 (S_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: 471 Temperature: 1.150000 Total energy: -569.976688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424580 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.581 local terms energy: -146.806614 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -556.730642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998064 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.018 local terms energy: -136.356822 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.571191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.571191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671720 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.161 local terms energy: -147.215384 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -520.358414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.548672 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.057 local terms energy: -120.723027 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -9.054 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -46.174 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: 471 Temperature: 1.350000 Total energy: -527.763424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.972046 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.130 local terms energy: -130.741795 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -615.932965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.206562 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.001 local terms energy: -170.408607 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.320 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -596.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255095 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.456958 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.535617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903035 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.153903 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -593.604808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692213 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.005 local terms energy: -163.388049 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.049585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.049585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448092 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -146.802587 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -575.486956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713838 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.159 local terms energy: -157.222766 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -554.536648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995181 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.004 local terms energy: -143.124228 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -49.362 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -542.999458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.999458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153080 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.027 local terms energy: -142.115362 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -543.132046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969410 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.020 local terms energy: -126.234850 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -503.855826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002123 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.630 local terms energy: -119.211588 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -613.834747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.834747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099859 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.000 local terms energy: -167.033028 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -602.755651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837061 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.000 local terms energy: -154.775452 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -585.055259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507970 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.003 local terms energy: -146.616539 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.243008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616795 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.280 local terms energy: -160.439230 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -577.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728727 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.001 local terms energy: -151.659489 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -572.365005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675302 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -151.892077 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -47.287 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -565.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529905 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.003 local terms energy: -145.242985 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -556.414732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891640 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.001 local terms energy: -146.273992 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -45.557 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -522.954835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.954835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.277830 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.170 local terms energy: -124.697303 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -515.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312094 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.010 local terms energy: -132.904530 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -609.843368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.843368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314608 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.001 local terms energy: -169.300153 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.488 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -616.336260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.336260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.481623 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.003 local terms energy: -172.312260 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -583.957759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181169 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.002 local terms energy: -152.536981 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -586.062340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.258506 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -151.405715 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -592.236217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420985 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.046 local terms energy: -162.577254 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -567.390635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408100 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.000 local terms energy: -146.230332 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -575.761432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.844209 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -156.891014 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.369 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -550.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259371 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.004 local terms energy: -136.640396 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -550.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640986 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -161.153 Base-Backbone interact. energy: 0.397 local terms energy: -137.194559 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -513.438279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.438279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415878 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -137.197 Base-Backbone interact. energy: 0.185 local terms energy: -138.787137 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -609.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558040 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -168.311488 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -605.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650657 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.000 local terms energy: -168.254753 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -594.427168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828989 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.002 local terms energy: -166.012926 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -588.535951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798043 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.292 local terms energy: -156.816356 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -576.709909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772318 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.002 local terms energy: -153.229972 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -574.923401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353604 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.027 local terms energy: -154.055476 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -567.408292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048817 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.122 local terms energy: -155.045336 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -563.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000860 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.003 local terms energy: -140.871122 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.766 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -545.475742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417465 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.595 local terms energy: -144.847641 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -482.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.360154 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.009 local terms energy: -122.010979 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 3.102 (S_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: 476 Temperature: 0.900000 Total energy: -610.962082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255696 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.005 local terms energy: -168.588918 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -603.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733117 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -165.684966 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -606.280110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474255 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.238 local terms energy: -161.065145 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.101 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -577.987070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188708 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.005 local terms energy: -153.047025 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.054 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -575.200004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244796 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.003 local terms energy: -139.736641 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -584.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179814 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.001 local terms energy: -149.527986 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850562 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.000 local terms energy: -152.281630 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.494 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: 476 Temperature: 1.250000 Total energy: -564.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319780 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.306 local terms energy: -141.835918 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -549.499223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805833 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.043 local terms energy: -131.618486 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -42.009 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -512.234893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745190 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.002 local terms energy: -136.485912 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 4.510 (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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -618.433552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.433552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684454 (E_RNA) where: Base-Base interactions energy: -445.512 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.000 local terms energy: -173.211176 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -607.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986599 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.892078 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -52.033 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.079529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305492 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.007 local terms energy: -162.883518 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -587.142574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378074 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.001 local terms energy: -154.562597 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.203775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466508 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.002 local terms energy: -156.468299 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -591.671505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932095 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.009 local terms energy: -158.647655 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -556.211954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202449 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.156 local terms energy: -151.581077 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -559.623926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028942 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.003 local terms energy: -160.376674 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -549.113385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.113385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382934 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.247 local terms energy: -132.403224 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -491.860135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598794 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.036 local terms energy: -137.840407 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -614.166637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.382722 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -174.667 Base-Backbone interact. energy: -0.001 local terms energy: -171.959819 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -605.502933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818661 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.041 local terms energy: -169.091859 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -602.816884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332288 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -161.996898 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -585.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285789 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.007 local terms energy: -153.769544 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -586.201988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357241 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.024 local terms energy: -152.268820 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -51.266 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -565.563008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857395 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.005 local terms energy: -154.809470 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -565.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.640951 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.001 local terms energy: -151.234851 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -563.125453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.428344 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.617 local terms energy: -147.761869 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -558.977295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509648 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.007 local terms energy: -147.587431 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -48.115 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -511.850888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.850888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611654 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.018 local terms energy: -123.654958 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 1.761 (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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -617.083009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.083009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.334382 (E_RNA) where: Base-Base interactions energy: -451.955 where: short stacking energy: -175.577 Base-Backbone interact. energy: -0.005 local terms energy: -165.374700 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.264 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -608.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286071 (E_RNA) where: Base-Base interactions energy: -451.704 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.041 local terms energy: -156.541160 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -596.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565244 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.003 local terms energy: -155.304143 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -600.418730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511697 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.001 local terms energy: -155.651594 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -580.609338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720903 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.090 local terms energy: -155.330816 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -583.028625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387123 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.003 local terms energy: -151.907529 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -563.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033160 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.001 local terms energy: -151.922244 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -562.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955699 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.189 local terms energy: -142.536146 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -47.881 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -548.764981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988902 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.239 local terms energy: -147.098546 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -45.994 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -484.546096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711058 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.296 local terms energy: -113.914780 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.197902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474469 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.271723 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.080 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: 480 Temperature: 0.950000 Total energy: -610.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.928818 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.001 local terms energy: -162.619294 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.669219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089241 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.003 local terms energy: -159.982069 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -593.727256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153078 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.159 local terms energy: -159.860747 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -576.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272154 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.019 local terms energy: -157.524200 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -573.929933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291956 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.247 local terms energy: -156.877197 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.172 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.368730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775585 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.003 local terms energy: -151.250280 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -570.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801769 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -150.863146 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.257 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -554.077858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568454 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -143.677 Base-Backbone interact. energy: 0.137 local terms energy: -157.251331 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -491.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862922 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.002 local terms energy: -104.520812 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -607.243598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.243598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397886 (E_RNA) where: Base-Base interactions energy: -451.549 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.004 local terms energy: -157.213803 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -602.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201965 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.002 local terms energy: -165.113691 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.817 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.734130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176340 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.001 local terms energy: -155.584502 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -590.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781754 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -153.941288 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -584.465654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774540 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.169 local terms energy: -155.166437 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -571.871873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177833 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.002 local terms energy: -151.134658 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -550.710319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033220 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.015 local terms energy: -140.869170 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -47.599 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -544.739686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357204 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.002 local terms energy: -134.351452 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -48.223 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -557.409024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562988 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.001 local terms energy: -140.006856 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -493.657346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020062 (E_RNA) where: Base-Base interactions energy: -365.032 where: short stacking energy: -133.423 Base-Backbone interact. energy: 0.524 local terms energy: -130.512190 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -620.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.344446 (E_RNA) where: Base-Base interactions energy: -452.085 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.000 local terms energy: -168.259205 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.949 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636113 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.403 local terms energy: -165.224350 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347489 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.002 local terms energy: -165.766115 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -586.434894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670653 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.001 local terms energy: -165.070277 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.375 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -571.867483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300552 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.005 local terms energy: -153.129000 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.619 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -579.957182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511313 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.087 local terms energy: -166.988817 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.554 (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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -562.485954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886743 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.007 local terms energy: -133.993531 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -548.172006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386791 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.146 local terms energy: -143.607243 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -554.317548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810614 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.003 local terms energy: -144.814616 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -484.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956527 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -128.282 Base-Backbone interact. energy: 1.258 local terms energy: -141.215394 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -611.722711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180949 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.007 local terms energy: -169.530503 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -600.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315271 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.002 local terms energy: -167.846825 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -591.991038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616176 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.002 local terms energy: -156.515479 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.102337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454770 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.003 local terms energy: -150.191237 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -49.218 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -573.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176146 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.930520 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.514769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.641963 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.013 local terms energy: -160.782907 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.864 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: 483 Temperature: 1.200000 Total energy: -573.391674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475124 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -159.756 Base-Backbone interact. energy: 0.824 local terms energy: -154.874552 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -570.728184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982209 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.004 local terms energy: -145.566071 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -546.422841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676831 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.218 local terms energy: -149.704790 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.150 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -479.589917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.589917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713562 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.787 local terms energy: -123.856014 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 4.124 (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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -606.009111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277485 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.002 local terms energy: -169.374777 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -600.858219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120690 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.000 local terms energy: -170.781933 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -589.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728463 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.000 local terms energy: -152.439365 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.249 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.744099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.744099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558343 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.156 local terms energy: -160.723716 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.384 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.240075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437763 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.002 local terms energy: -158.766042 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.872 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -572.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498457 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.041 local terms energy: -155.610239 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.374 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426069 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.013 local terms energy: -147.910784 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -576.185471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443239 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.001 local terms energy: -152.990859 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -554.295475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074908 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.159 local terms energy: -145.837140 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.839 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -482.487996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.487996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054483 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.151 local terms energy: -116.777704 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -609.734805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090142 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.156 local terms energy: -169.981361 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.152 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -596.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683238 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.004 local terms energy: -162.546835 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.690378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890813 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.698 local terms energy: -161.854602 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.451 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: 485 Temperature: 1.050000 Total energy: -590.318588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624604 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.156 local terms energy: -155.243601 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -578.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059568 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -162.058 Base-Backbone interact. energy: 0.128 local terms energy: -154.771216 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -577.803877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215793 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.010 local terms energy: -150.902384 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -565.652997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969534 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.001 local terms energy: -156.331072 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.862 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -562.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714015 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -150.644116 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -562.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482663 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.596117 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.476 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -470.480382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.058333 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -131.438 Base-Backbone interact. energy: 0.419 local terms energy: -118.643974 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.578 (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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.307405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.307405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471365 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.172 local terms energy: -163.728585 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -607.088169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.088169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527408 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.042 local terms energy: -163.860695 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -593.589570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338208 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.595 local terms energy: -160.299004 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.703 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -585.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887689 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -146.068592 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.405 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -579.197086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585880 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.097 local terms energy: -161.140802 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -566.893253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245239 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.004 local terms energy: -148.541110 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -569.694003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999424 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.044 local terms energy: -147.654639 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -571.659203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082096 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.001 local terms energy: -151.665687 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.242 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -570.240235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172985 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.360458 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -475.870159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.462547 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.002 local terms energy: -119.963625 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.748140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313403 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.001 local terms energy: -167.799792 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -604.472397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670812 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.004 local terms energy: -158.338500 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.359168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808663 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -159.251603 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -590.583081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821320 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -152.581670 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -570.261570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330402 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -164.519 Base-Backbone interact. energy: 1.392 local terms energy: -151.019412 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -579.097494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207376 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.002 local terms energy: -156.143224 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -554.220944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371662 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.002 local terms energy: -141.512462 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -48.606 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -553.616402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853393 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.001 local terms energy: -139.503027 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -563.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748170 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.284 local terms energy: -155.677270 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -474.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.879990 (E_RNA) where: Base-Base interactions energy: -339.553 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.009 local terms energy: -139.318191 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.129681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426302 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.008 local terms energy: -164.760713 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.098 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -611.246216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.386702 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.164 local terms energy: -165.184665 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -52.138 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.414333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806962 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -169.055 Base-Backbone interact. energy: 0.050 local terms energy: -160.699804 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -52.388 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -587.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783345 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.122 local terms energy: -153.587184 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -578.112409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471727 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.005 local terms energy: -148.972905 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -571.358719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878701 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.005 local terms energy: -136.417529 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -549.171169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590349 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.003 local terms energy: -140.863039 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.037210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394238 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.007 local terms energy: -149.835058 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -555.952594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326858 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.004 local terms energy: -146.619277 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -496.319698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708229 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.012 local terms energy: -132.650885 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.489200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569748 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.010 local terms energy: -160.342095 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -608.663886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948578 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.042 local terms energy: -168.724699 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.207 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -609.102035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261799 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.001 local terms energy: -165.948953 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -53.394 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: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -584.039279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178576 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.472 Base-Backbone interact. energy: 0.559 local terms energy: -157.254723 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -593.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367953 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.009 local terms energy: -160.869866 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -569.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681298 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.018 local terms energy: -146.791289 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.231 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -558.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236070 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.016 local terms energy: -145.293670 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -564.918914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207946 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.003 local terms energy: -133.011026 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.245 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -551.805126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398158 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.041 local terms energy: -138.077036 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -483.152673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.152673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551766 (E_RNA) where: Base-Base interactions energy: -346.658 where: short stacking energy: -136.793 Base-Backbone interact. energy: -1.093 local terms energy: -139.799959 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 4.399 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -612.819820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.856588 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.002 local terms energy: -164.769751 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -603.232144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425188 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.280 local terms energy: -157.302217 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -598.791461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990487 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -170.720761 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.258 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -578.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207448 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.642024 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -579.136710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481070 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -163.739 Base-Backbone interact. energy: 0.493 local terms energy: -146.750622 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.478 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -589.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325998 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.041 local terms energy: -158.218504 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -575.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395710 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.004 local terms energy: -143.554749 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -558.470836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062516 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.009 local terms energy: -146.500747 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -549.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952740 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.034 local terms energy: -138.624424 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -51.094 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -504.641426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.666400 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -135.647 Base-Backbone interact. energy: 1.055 local terms energy: -136.678782 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -36.368 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607418 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.041 local terms energy: -172.460750 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -607.264274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.877734 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.005 local terms energy: -169.808426 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -603.095652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251731 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.020 local terms energy: -157.760753 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -52.170 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.244152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704346 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.178 local terms energy: -148.871121 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -578.808688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408331 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -155.483893 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -586.819602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429935 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.002 local terms energy: -161.561444 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.227 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -584.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551301 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -164.670 Base-Backbone interact. energy: 0.509 local terms energy: -158.084812 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -555.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459154 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.005 local terms energy: -138.637482 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -527.713983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.713983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486537 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.190 local terms energy: -126.770971 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -471.591730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521992 (E_RNA) where: Base-Base interactions energy: -354.282 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.371 local terms energy: -120.868331 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.175 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -617.926245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.926245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.178599 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -174.317715 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -605.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418411 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.124 local terms energy: -166.070960 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.294 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -589.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060519 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.003 local terms energy: -152.930165 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -583.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884908 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.002 local terms energy: -155.765643 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -575.459038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594968 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.011 local terms energy: -152.164981 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -577.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397690 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.161 local terms energy: -162.093367 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -581.057737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.057737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840363 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -156.326295 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.192 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -571.743354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050319 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.003 local terms energy: -151.826883 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -49.514 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -476.721196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699147 (E_RNA) where: Base-Base interactions energy: -349.550 where: short stacking energy: -134.112 Base-Backbone interact. energy: 1.553 local terms energy: -133.702527 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -534.667455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094507 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -149.099 Base-Backbone interact. energy: 1.306 local terms energy: -142.772149 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -603.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811018 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -168.006795 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -600.596331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871445 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.017 local terms energy: -166.023060 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -602.044489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228856 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.004 local terms energy: -158.337050 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -587.430884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.697155 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.001 local terms energy: -155.594273 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -591.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379662 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.287149 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -578.632014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238087 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.591 local terms energy: -151.310037 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -581.986044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103198 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.010 local terms energy: -156.906769 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -556.318532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901657 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.001 local terms energy: -137.535291 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -484.252981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920831 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.656 local terms energy: -131.260930 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -535.197457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.564126 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.123 local terms energy: -130.404704 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -46.246 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) out arg RESULTS//1/H46-9f517892_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -603.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222391 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.016 local terms energy: -159.209545 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -605.974272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225922 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -159.959451 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -606.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.170102 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.000 local terms energy: -163.486825 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.365 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.979891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448470 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.401 local terms energy: -150.119071 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -589.343513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586867 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.000 local terms energy: -159.666544 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.013 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -582.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482567 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.002 local terms energy: -142.451027 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -567.619861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.733771 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.029 local terms energy: -147.406361 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -573.714108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921126 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -159.313 Base-Backbone interact. energy: 0.177 local terms energy: -145.086770 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.952 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -552.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242035 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.011 local terms energy: -131.524011 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -45.474 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: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -474.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.001252 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.050 local terms energy: -118.467379 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -36.365 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352168 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.361 local terms energy: -164.920487 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -53.260 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.420765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511110 (E_RNA) where: Base-Base interactions energy: -450.786 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -155.724073 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.282 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -601.605972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723841 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.003 local terms energy: -170.528657 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.868429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339803 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.001 local terms energy: -155.915012 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -580.586610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639367 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.280 local terms energy: -144.941235 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.444 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -587.793181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257898 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.002 local terms energy: -156.762850 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -575.434170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766397 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.003 local terms energy: -144.121934 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -564.908713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269692 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.010 local terms energy: -152.312623 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -51.945 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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -538.376636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772574 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.001 local terms energy: -146.659259 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -476.033033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.033033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.504927 (E_RNA) where: Base-Base interactions energy: -347.567 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.117 local terms energy: -131.820099 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -611.240517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506109 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.000 local terms energy: -165.467610 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -602.818079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241513 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.003 local terms energy: -168.694941 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -597.875926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384974 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.778197 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -578.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572691 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -140.523792 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -48.144 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: 496 Temperature: 1.100000 Total energy: -584.086599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176930 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.358763 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -577.403711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454629 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.000 local terms energy: -141.033911 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -577.707053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256276 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.000 local terms energy: -158.372622 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.063 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -570.183669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807550 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -151.707081 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.532 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -555.374481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624747 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.007 local terms energy: -141.902053 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -473.226613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.075281 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.006 local terms energy: -119.990644 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)