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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/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/H129-8c48bd4b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H129-8c48bd4b/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329900 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.145 local terms energy: -114.224121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164114 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -59.040 Base-Backbone interact. energy: 1.207 local terms energy: -94.204815 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464434 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.269 local terms energy: -122.089920 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -396.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935797 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.400 local terms energy: -94.748466 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342315 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.937 local terms energy: -91.048543 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015135 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.460 local terms energy: -128.949484 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479585 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.176 local terms energy: -112.683527 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -366.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993677 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.169 local terms energy: -112.416082 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427410 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.556 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -423.870934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760976 (E_RNA) where: Base-Base interactions energy: -320.136 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.097 local terms energy: -112.528712 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -346.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416267 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.516 local terms energy: -104.004208 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -410.157200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.157200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798913 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.504 local terms energy: -111.158419 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.139135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783179 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.445 local terms energy: -129.846529 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -441.361256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.429066 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.452 local terms energy: -100.930060 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -430.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525735 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.346 local terms energy: -117.590900 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -420.296223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.296223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679619 (E_RNA) where: Base-Base interactions energy: -313.880 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.522 local terms energy: -116.277689 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891984 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.102 local terms energy: -127.453105 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.935208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503783 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.240 local terms energy: -105.306130 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 2.569 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -450.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.571705 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.174 local terms energy: -126.159955 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -401.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.683738 (E_RNA) where: Base-Base interactions energy: -308.443 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.643 local terms energy: -99.618057 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -478.317777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491650 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.628 local terms energy: -140.262297 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -458.231992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.231992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.717270 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.448 local terms energy: -122.237671 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -482.182199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435290 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.084 local terms energy: -119.490699 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -406.261830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.261830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.122658 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -123.479 Base-Backbone interact. energy: 1.270 local terms energy: -122.448166 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562750 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.886 local terms energy: -142.084537 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.896610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.896610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962711 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.790 local terms energy: -134.700964 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 10.066 (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: 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: -432.251442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.251442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.322849 (E_RNA) where: Base-Base interactions energy: -322.633 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.532 local terms energy: -118.157808 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -496.443750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.835439 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.009 local terms energy: -126.841305 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914545 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.688 local terms energy: -139.588428 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -477.321772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493432 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.324 local terms energy: -133.316898 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 15.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 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: -473.427213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.427213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759038 (E_RNA) where: Base-Base interactions energy: -355.339 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.687 local terms energy: -123.106818 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -556.323754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764571 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -143.814502 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.351 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: 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180519 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.317 local terms energy: -143.050315 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -481.763870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.519746 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -132.669 Base-Backbone interact. energy: -0.632 local terms energy: -140.086476 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060217 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -127.875 Base-Backbone interact. energy: 4.570 local terms energy: -135.922647 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -553.204574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715088 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.303 local terms energy: -142.013835 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.581 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: 12 Temperature: 1.350000 Total energy: -429.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638202 (E_RNA) where: Base-Base interactions energy: -325.246 where: short stacking energy: -124.881 Base-Backbone interact. energy: 1.415 local terms energy: -113.806557 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.095005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.095005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.215715 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.624 local terms energy: -117.412801 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -495.011407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524216 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -140.539 Base-Backbone interact. energy: 1.188 local terms energy: -137.584523 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -476.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498555 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.555 local terms energy: -134.941506 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -576.383327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794570 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -151.815152 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -430.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.038551 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.088 local terms energy: -122.637422 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 11.340 (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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -568.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278192 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.039 local terms energy: -153.583741 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -540.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272856 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -139.987 Base-Backbone interact. energy: 2.202 local terms energy: -143.508374 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: -498.306333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274106 (E_RNA) where: Base-Base interactions energy: -364.087 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.192 local terms energy: -140.554552 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175283 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.902 local terms energy: -137.186173 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -584.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884951 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.002 local terms energy: -154.833015 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.121 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -441.559842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.559842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899215 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.064 local terms energy: -126.603717 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -435.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033313 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.009 local terms energy: -111.653924 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.136 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: 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -569.213755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284466 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.019 local terms energy: -153.197063 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.274579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487010 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -146.691 Base-Backbone interact. energy: 0.748 local terms energy: -144.172403 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -543.169256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760566 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -144.375 Base-Backbone interact. energy: 2.608 local terms energy: -160.246276 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -516.029617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.029617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470482 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -151.017 Base-Backbone interact. energy: 0.729 local terms energy: -142.778069 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: -582.926614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477123 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.000 local terms energy: -157.747472 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.187 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -437.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778688 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.270 local terms energy: -138.579760 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -439.970960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.970960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.770529 (E_RNA) where: Base-Base interactions energy: -329.425 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.082 local terms energy: -124.263651 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 13.800 (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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -451.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.704695 (E_RNA) where: Base-Base interactions energy: -328.333 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.028 local terms energy: -131.324074 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (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: -584.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209489 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.005 local terms energy: -162.314537 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -521.376460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488748 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -145.354 Base-Backbone interact. energy: 0.076 local terms energy: -146.310506 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -553.487056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122776 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.479 local terms energy: -142.685291 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809313 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.210 local terms energy: -134.944251 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -594.716492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931541 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.589329 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -451.201901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.201901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.362188 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.654 local terms energy: -122.322931 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -417.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147166 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.285 local terms energy: -108.858972 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -430.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.997951 (E_RNA) where: Base-Base interactions energy: -316.668 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.207 local terms energy: -124.123444 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -581.316091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408682 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.327 local terms energy: -148.895626 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.307 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.608024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210716 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -148.472 Base-Backbone interact. energy: 1.445 local terms energy: -146.798283 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -515.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.335011 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.173 local terms energy: -145.561953 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -596.688528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625300 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -168.020402 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.689 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -502.847960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.847960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.934829 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -148.518 Base-Backbone interact. energy: 2.363 local terms energy: -126.474375 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -468.672413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845137 (E_RNA) where: Base-Base interactions energy: -341.864 where: short stacking energy: -126.877 Base-Backbone interact. energy: -1.339 local terms energy: -130.641933 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 5.173 (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: 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.992841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.992841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.401514 (E_RNA) where: Base-Base interactions energy: -318.582 where: short stacking energy: -123.294 Base-Backbone interact. energy: 1.678 local terms energy: -128.498230 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 13.409 (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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -451.831133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.831133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.087850 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.191 local terms energy: -119.092754 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -590.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587715 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.043 local terms energy: -163.811531 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.942 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -546.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539764 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.486 local terms energy: -138.819649 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -39.528 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -608.784441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105675 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.001 local terms energy: -163.513058 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -511.167273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614447 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.023 local terms energy: -146.641955 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -513.356409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119898 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.002 local terms energy: -140.051868 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 3.763 (S_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: 18 Temperature: 1.150000 Total energy: -469.110273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.606647 (E_RNA) where: Base-Base interactions energy: -349.188 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.081 local terms energy: -123.424777 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -451.642140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.642140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.551061 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -127.285 Base-Backbone interact. energy: -1.796 local terms energy: -118.695426 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788976 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.288 local terms energy: -105.515054 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 15.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -442.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.155655 (E_RNA) where: Base-Base interactions energy: -333.344 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.973 local terms energy: -114.838097 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 6.566 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -582.751136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.190203 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.280 local terms energy: -157.557559 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.508 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -600.439833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676306 (E_RNA) where: Base-Base interactions energy: -450.533 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.002 local terms energy: -150.141129 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -557.156166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169142 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.310 local terms energy: -140.625510 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -523.171523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.477447 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -143.784 Base-Backbone interact. energy: 0.977 local terms energy: -147.546533 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.689 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -510.516644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.516644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111664 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -154.134 Base-Backbone interact. energy: 1.404 local terms energy: -131.444755 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -468.557770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.557770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.347266 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -139.430 Base-Backbone interact. energy: -2.289 local terms energy: -115.785898 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 7.789 (S_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: 19 Temperature: 1.200000 Total energy: -479.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211070 (E_RNA) where: Base-Base interactions energy: -349.075 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.275 local terms energy: -135.861356 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.370301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.885174 (E_RNA) where: Base-Base interactions energy: -338.684 where: short stacking energy: -137.624 Base-Backbone interact. energy: 0.252 local terms energy: -113.954083 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -360.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531090 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.821 local terms energy: -106.012984 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 18.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -445.273838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.019712 (E_RNA) where: Base-Base interactions energy: -335.224 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.528 local terms energy: -120.267169 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 10.746 (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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -609.338776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489530 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.001 local terms energy: -163.519787 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.564 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: 20 Temperature: 0.950000 Total energy: -568.251537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632940 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.092 local terms energy: -148.010032 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -560.131650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483991 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.442 local terms energy: -147.596987 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.160244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736211 (E_RNA) where: Base-Base interactions energy: -381.273 where: short stacking energy: -140.955 Base-Backbone interact. energy: 0.654 local terms energy: -134.117630 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -477.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047096 (E_RNA) where: Base-Base interactions energy: -348.779 where: short stacking energy: -135.042 Base-Backbone interact. energy: -1.663 local terms energy: -137.604488 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 10.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -501.323241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289396 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.269 local terms energy: -136.580936 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 2.966 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -491.763306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.763306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.141797 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.155 local terms energy: -139.349627 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 6.378 (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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.796243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.796243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496559 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -124.183 Base-Backbone interact. energy: 1.038 local terms energy: -133.800703 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -446.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.870722 (E_RNA) where: Base-Base interactions energy: -324.757 where: short stacking energy: -120.825 Base-Backbone interact. energy: -1.397 local terms energy: -127.716498 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -375.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793857 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.752 local terms energy: -113.675556 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -610.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713210 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.004 local terms energy: -156.793974 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -572.318976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453026 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.142 local terms energy: -149.684115 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -561.631609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329937 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.299 local terms energy: -143.173450 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520383 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.022 local terms energy: -141.094786 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -38.650 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -475.900473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824726 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -135.977 Base-Backbone interact. energy: 0.730 local terms energy: -131.120544 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -466.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.209986 (E_RNA) where: Base-Base interactions energy: -343.512 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.037 local terms energy: -127.661243 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -481.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.936757 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.673 local terms energy: -124.351694 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.143 (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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -482.510269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.510269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876174 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -136.278 Base-Backbone interact. energy: 7.042 local terms energy: -128.825313 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 5.366 (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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -409.883821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.883821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487461 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -119.089 Base-Backbone interact. energy: 0.292 local terms energy: -114.758870 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -358.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464716 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.232 local terms energy: -109.600301 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 21.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.907361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055377 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.001 local terms energy: -163.596751 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.635 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: 22 Temperature: 0.950000 Total energy: -573.863712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717942 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.025 local terms energy: -156.677344 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -568.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728856 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.702 local terms energy: -152.659523 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -522.579675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.897946 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -146.380 Base-Backbone interact. energy: 2.162 local terms energy: -142.405704 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -497.348428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.485246 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.103 local terms energy: -143.561816 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -471.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020022 (E_RNA) where: Base-Base interactions energy: -353.616 where: short stacking energy: -137.719 Base-Backbone interact. energy: 1.333 local terms energy: -130.737256 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 11.065 (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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -506.240449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.170153 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -140.602 Base-Backbone interact. energy: -1.103 local terms energy: -139.905240 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -40.004 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -488.326435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.326435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996168 (E_RNA) where: Base-Base interactions energy: -356.595 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.170 local terms energy: -136.230820 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -34.461 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -422.856731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.833342 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.664 local terms energy: -114.121217 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -346.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773939 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.845 local terms energy: -113.739131 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 17.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -606.782068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077502 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.318815 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -576.377700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740353 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.429 local terms energy: -153.598279 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -563.280546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527167 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.383 local terms energy: -149.967302 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.679 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -510.762706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959120 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.375 local terms energy: -136.468763 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.227317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.227317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449044 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.210 local terms energy: -139.130141 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 6.222 (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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.860987 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.990 local terms energy: -125.603982 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.462247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146163 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -133.209 Base-Backbone interact. energy: 0.958 local terms energy: -144.717516 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -433.206950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.206950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249469 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -127.079 Base-Backbone interact. energy: 2.493 local terms energy: -128.120799 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 13.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -466.202663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.202663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076496 (E_RNA) where: Base-Base interactions energy: -335.613 where: short stacking energy: -121.858 Base-Backbone interact. energy: 0.490 local terms energy: -133.952656 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -354.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317144 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.758 local terms energy: -109.433474 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -595.925264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100368 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.072 local terms energy: -161.964948 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.280 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -600.790123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963484 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.627926 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.827 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -567.603981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741188 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.693 local terms energy: -139.440943 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411950 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.364 local terms energy: -140.382807 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -510.182417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.182417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022889 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -144.440 Base-Backbone interact. energy: -1.157 local terms energy: -136.400905 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -482.303535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280232 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.057 local terms energy: -119.053695 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -470.183838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.183838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626257 (E_RNA) where: Base-Base interactions energy: -350.375 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.890 local terms energy: -132.361635 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 13.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -435.450233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.450233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.792037 (E_RNA) where: Base-Base interactions energy: -327.454 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.686 local terms energy: -115.652504 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -478.299211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020441 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -141.827 Base-Backbone interact. energy: 3.942 local terms energy: -122.364072 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -35.187 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -340.181422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961036 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.782 local terms energy: -102.856340 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -589.035046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620058 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.019 local terms energy: -158.779523 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -598.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400750 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.001 local terms energy: -154.425921 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.745 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: 25 Temperature: 1.000000 Total energy: -561.898244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456238 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -153.341 Base-Backbone interact. energy: 0.754 local terms energy: -148.713688 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.345 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -518.219743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084517 (E_RNA) where: Base-Base interactions energy: -381.172 where: short stacking energy: -139.092 Base-Backbone interact. energy: 1.234 local terms energy: -144.147292 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 5.865 (S_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: 25 Temperature: 1.100000 Total energy: -514.976471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.976471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570099 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -144.904 Base-Backbone interact. energy: -1.346 local terms energy: -139.361036 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -463.499903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.499903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.290774 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -138.915 Base-Backbone interact. energy: 0.270 local terms energy: -124.783177 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 12.791 (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: 25 Temperature: 1.200000 Total energy: -481.035659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.035659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.605847 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.124 local terms energy: -118.613959 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -481.679251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070711 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.209 local terms energy: -132.798126 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -420.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.649426 (E_RNA) where: Base-Base interactions energy: -311.971 where: short stacking energy: -118.841 Base-Backbone interact. energy: -1.474 local terms energy: -122.204225 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 15.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -351.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994958 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.661 local terms energy: -116.823311 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -602.579589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.579589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167622 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.002 local terms energy: -163.679659 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.658 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -590.575613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782117 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.011 local terms energy: -157.814937 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -567.686943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920413 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.309 local terms energy: -144.922826 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812790 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -141.832 Base-Backbone interact. energy: 0.431 local terms energy: -134.196642 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.288175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920546 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.631 local terms energy: -130.643920 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -39.751 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.674150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.819336 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -134.831 Base-Backbone interact. energy: -1.513 local terms energy: -125.077849 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -528.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497141 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.492 local terms energy: -145.591251 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -457.273351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.273351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.219720 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.240 local terms energy: -127.803838 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.588632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.588632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.744267 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -121.664 Base-Backbone interact. energy: 0.628 local terms energy: -126.934846 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -311.651256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655132 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.781 local terms energy: -100.580765 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 14.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -598.910429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060905 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.293 local terms energy: -156.207943 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -589.760777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027071 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -154.487437 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -580.840151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906962 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -156.304 Base-Backbone interact. energy: 0.728 local terms energy: -158.642041 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -529.050224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755313 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.027 local terms energy: -137.252332 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.878655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.878655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.953871 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.066 local terms energy: -139.170129 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -567.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932458 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.006 local terms energy: -141.718210 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -44.284 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: 27 Temperature: 1.200000 Total energy: -452.529250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.571149 (E_RNA) where: Base-Base interactions energy: -330.808 where: short stacking energy: -130.038 Base-Backbone interact. energy: 1.764 local terms energy: -135.527902 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 12.042 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -425.323822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.323822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.946055 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -116.897 Base-Backbone interact. energy: 0.408 local terms energy: -109.223719 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -451.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.337001 (E_RNA) where: Base-Base interactions energy: -335.153 where: short stacking energy: -124.433 Base-Backbone interact. energy: 0.528 local terms energy: -120.711891 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -309.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317456 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -95.971 Base-Backbone interact. energy: -1.109 local terms energy: -98.143952 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 15.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -596.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.641331 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.338057 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -593.648020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947096 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.007 local terms energy: -159.825480 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -572.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088581 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.588 local terms energy: -148.169930 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -528.710369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.710369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945466 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.918 local terms energy: -144.857486 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -575.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142034 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.047 local terms energy: -155.198385 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -505.843391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622072 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.075 local terms energy: -130.174224 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -507.955090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.955090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111282 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.006 local terms energy: -123.765909 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.156 (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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -451.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.889461 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -124.759 Base-Backbone interact. energy: 0.694 local terms energy: -128.146462 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 19.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -443.780021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.780021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.671138 (E_RNA) where: Base-Base interactions energy: -330.129 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.810 local terms energy: -114.732543 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.003735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219653 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.427 local terms energy: -109.676608 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -602.118799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404970 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.000 local terms energy: -162.837952 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.057 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -588.043323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133298 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.004 local terms energy: -157.424814 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -578.089887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203110 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.535 local terms energy: -155.232870 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -587.118315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556637 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -167.686 Base-Backbone interact. energy: 0.665 local terms energy: -156.166025 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.196 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -524.252071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834269 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -143.555 Base-Backbone interact. energy: 2.119 local terms energy: -136.964482 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -529.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.628873 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.134 local terms energy: -133.836158 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -506.819023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160538 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -140.555 Base-Backbone interact. energy: 0.429 local terms energy: -137.417270 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 4.342 (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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -469.198763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.198763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217706 (E_RNA) where: Base-Base interactions energy: -349.462 where: short stacking energy: -114.272 Base-Backbone interact. energy: 1.260 local terms energy: -123.016490 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -423.664149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.664149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.382232 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.285 local terms energy: -119.277977 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -365.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526918 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.985 local terms energy: -113.138018 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -598.513902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626841 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.000 local terms energy: -153.565983 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.506 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: 30 Temperature: 0.950000 Total energy: -597.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579873 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.002 local terms energy: -162.058452 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -591.333918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579245 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -167.270 Base-Backbone interact. energy: 0.252 local terms energy: -162.342114 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -587.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587775 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.224 local terms energy: -169.124915 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -573.342666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527512 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.002 local terms energy: -145.738297 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.010 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -513.555782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.991186 (E_RNA) where: Base-Base interactions energy: -371.100 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.919 local terms energy: -147.972687 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.700610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.700610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827053 (E_RNA) where: Base-Base interactions energy: -352.834 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.660 local terms energy: -134.333470 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -32.232 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -485.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168973 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.101 local terms energy: -126.537836 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.629 (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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -433.458465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.458465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425710 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.389 local terms energy: -123.907880 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 17.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -369.099348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421011 (E_RNA) where: Base-Base interactions energy: -278.966 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.800 local terms energy: -100.655432 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.042012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115173 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.754069 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660776 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.004 local terms energy: -163.942176 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -585.633143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198660 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -169.536 Base-Backbone interact. energy: 0.634 local terms energy: -152.527546 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.913 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -587.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702837 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.008 local terms energy: -158.726438 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.609 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -559.456126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.708622 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.602 local terms energy: -139.328071 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -505.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445552 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.444 local terms energy: -129.835354 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.545177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.545177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799709 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -123.786 Base-Backbone interact. energy: 2.681 local terms energy: -134.012715 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -488.373578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167964 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.143 local terms energy: -135.592392 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -450.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543109 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -136.619 Base-Backbone interact. energy: 1.551 local terms energy: -122.856915 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 20.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -419.559690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.013778 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.429 local terms energy: -109.323864 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.700361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984930 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.008 local terms energy: -164.965032 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -595.489286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641075 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.576 local terms energy: -154.266595 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -603.991509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235517 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.001 local terms energy: -159.055562 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -588.762313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066759 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.008 local terms energy: -157.023241 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.558 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -566.412998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560121 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.428 local terms energy: -150.480176 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -527.525128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255211 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.609 local terms energy: -138.951342 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -491.696649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.696649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438169 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -137.326 Base-Backbone interact. energy: 0.145 local terms energy: -137.342499 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -459.234707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249892 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.244 local terms energy: -116.876972 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 3.015 (S_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: 32 Temperature: 1.300000 Total energy: -443.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461696 (E_RNA) where: Base-Base interactions energy: -345.051 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.253 local terms energy: -116.667989 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 17.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -402.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.329456 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.606 local terms energy: -112.650889 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -603.255263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414653 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.002 local terms energy: -157.267275 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -602.549843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841602 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.004 local terms energy: -161.816981 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -598.647710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828822 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.360 local terms energy: -156.120494 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.404 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -597.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817503 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.043667 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -567.911674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298409 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.558 local terms energy: -151.863586 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -509.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788149 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -133.278 Base-Backbone interact. energy: 1.689 local terms energy: -136.702475 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -533.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755206 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -154.829 Base-Backbone interact. energy: 0.048 local terms energy: -125.625802 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -466.721478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.721478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902573 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.467 local terms energy: -132.609331 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 20.181 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -465.986783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.383942 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.442 local terms energy: -119.774945 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -421.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.193365 (E_RNA) where: Base-Base interactions energy: -321.586 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.683 local terms energy: -112.313395 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784024 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -169.204 Base-Backbone interact. energy: 0.024 local terms energy: -166.788838 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -599.379823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640882 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.002 local terms energy: -164.326200 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -596.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707605 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.006 local terms energy: -155.745555 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.157 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -591.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907004 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.206168 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -555.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370579 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.611 local terms energy: -144.336466 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.149 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -509.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619064 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -140.860 Base-Backbone interact. energy: 3.722 local terms energy: -129.260821 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -35.481 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: 34 Temperature: 1.200000 Total energy: -542.749037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028233 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.678 local terms energy: -139.116011 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -465.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.581167 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.759 local terms energy: -132.818255 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 21.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -472.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.127154 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -120.076 Base-Backbone interact. energy: 1.240 local terms energy: -127.580362 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.332188 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.358 local terms energy: -121.521403 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 16.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.924696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417491 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.000 local terms energy: -164.293527 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -601.303454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422167 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.002 local terms energy: -166.718194 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.989 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: 35 Temperature: 1.000000 Total energy: -586.153699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557360 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.092413 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.320 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -591.599195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830340 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.036 local terms energy: -162.921471 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.633 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: 35 Temperature: 1.100000 Total energy: -549.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038666 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.491 local terms energy: -142.903819 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -559.097743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788311 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.587 local terms energy: -149.435408 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -518.355150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.355150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576231 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -150.831 Base-Backbone interact. energy: 1.122 local terms energy: -132.293447 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -498.909632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563684 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -135.862 Base-Backbone interact. energy: 1.715 local terms energy: -133.351477 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -468.006296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.006296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130141 (E_RNA) where: Base-Base interactions energy: -354.498 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.553 local terms energy: -133.079156 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 20.124 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -413.091185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.865340 (E_RNA) where: Base-Base interactions energy: -310.143 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.466 local terms energy: -113.256962 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -621.398060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.582846 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.123 local terms energy: -174.442909 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -613.364734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524131 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.000 local terms energy: -164.972405 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.399 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -590.621968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764130 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.006 local terms energy: -163.640437 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.443 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -589.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667602 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.024 local terms energy: -156.943643 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -564.853984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224844 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.324 local terms energy: -160.683554 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -44.393 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -564.010958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545744 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.288 local terms energy: -148.165480 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -42.435 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -514.684661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.684661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159135 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -137.213 Base-Backbone interact. energy: 1.495 local terms energy: -137.097355 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -478.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324980 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.137 local terms energy: -118.428438 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 4.135 (S_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: 36 Temperature: 1.300000 Total energy: -466.578897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765148 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -137.390 Base-Backbone interact. energy: 1.102 local terms energy: -133.171226 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 23.186 (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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -433.291020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.291020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967859 (E_RNA) where: Base-Base interactions energy: -318.544 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.795 local terms energy: -122.628692 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -604.570703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.570703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761525 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.123 local terms energy: -162.633872 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -601.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685130 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.579 local terms energy: -161.317200 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -47.450 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -598.855826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087318 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -165.448314 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.298 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -586.983223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317453 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.018 local terms energy: -158.153962 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -559.163115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668964 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -151.504 Base-Backbone interact. energy: 0.897 local terms energy: -148.254936 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -42.808 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -505.949970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.949970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981275 (E_RNA) where: Base-Base interactions energy: -377.718 where: short stacking energy: -138.244 Base-Backbone interact. energy: 0.638 local terms energy: -131.901005 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 3.031 (S_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: 37 Temperature: 1.200000 Total energy: -557.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898328 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.315 local terms energy: -154.286912 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -489.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.203855 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -138.694 Base-Backbone interact. energy: 0.452 local terms energy: -134.373196 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -442.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991271 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.604 local terms energy: -126.043533 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 21.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -429.929323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.929323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.363739 (E_RNA) where: Base-Base interactions energy: -323.959 where: short stacking energy: -120.711 Base-Backbone interact. energy: 0.597 local terms energy: -119.002037 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -615.875771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.875771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954486 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -175.471 Base-Backbone interact. energy: 0.525 local terms energy: -165.657826 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.321 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -611.481008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.481008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.809655 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.000 local terms energy: -167.979951 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -605.222649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697319 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.348672 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -582.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547130 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.135 local terms energy: -153.174195 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -545.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997481 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.509 local terms energy: -130.228576 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -42.875 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -542.201143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.201143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.476923 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -150.800 Base-Backbone interact. energy: 1.335 local terms energy: -143.638076 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -536.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715160 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.917 local terms energy: -134.441653 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -508.449085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328783 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -136.795 Base-Backbone interact. energy: 0.891 local terms energy: -140.335969 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -429.142171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088359 (E_RNA) where: Base-Base interactions energy: -312.946 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.435 local terms energy: -127.707221 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -428.570752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.570752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.934380 (E_RNA) where: Base-Base interactions energy: -341.073 where: short stacking energy: -131.581 Base-Backbone interact. energy: -1.011 local terms energy: -107.850589 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 21.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.155343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243316 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.046 local terms energy: -160.655029 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.927 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -603.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166029 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.007021 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -597.626545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946623 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.001 local terms energy: -162.326124 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -581.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447549 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.001 local terms energy: -151.666209 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.899 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -557.605572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912575 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -151.414 Base-Backbone interact. energy: 0.440 local terms energy: -152.019260 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -532.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655066 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.582 local terms energy: -127.078555 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -526.527606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.036355 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.155 local terms energy: -139.406599 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -507.527322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.527322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469763 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -143.254 Base-Backbone interact. energy: -1.089 local terms energy: -142.258900 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -433.469792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.469792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.122231 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -125.095 Base-Backbone interact. energy: 9.084 local terms energy: -116.931426 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 10.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -441.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.893229 (E_RNA) where: Base-Base interactions energy: -334.963 where: short stacking energy: -130.517 Base-Backbone interact. energy: 0.436 local terms energy: -128.366482 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 21.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -607.294606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418649 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.000 local terms energy: -167.745581 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -601.468789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786311 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.011 local terms energy: -162.145369 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.173583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299062 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.002 local terms energy: -156.092924 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -585.676934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311199 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.001 local terms energy: -149.957392 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -574.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059507 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.293 local terms energy: -148.279913 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.106 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -543.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434765 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -151.359 Base-Backbone interact. energy: 0.319 local terms energy: -133.379454 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -505.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.927351 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -140.861 Base-Backbone interact. energy: 9.223 local terms energy: -133.706888 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -500.288438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.288438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830954 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -134.716 Base-Backbone interact. energy: 0.383 local terms energy: -134.001892 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -40.284 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -449.833292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.093554 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.332 local terms energy: -123.966174 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 23.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -432.795643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.451287 (E_RNA) where: Base-Base interactions energy: -324.671 where: short stacking energy: -112.686 Base-Backbone interact. energy: 0.249 local terms energy: -112.029316 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.157914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.157914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.390163 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.002 local terms energy: -165.708079 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.183 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -600.498465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597864 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -160.489953 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -588.053100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.053100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.295242 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -158.999477 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -569.115723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390276 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.181 local terms energy: -147.960229 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.119 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -581.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461350 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.006 local terms energy: -156.680884 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -518.992413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.996035 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.989 local terms energy: -138.519208 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -534.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511530 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -149.579 Base-Backbone interact. energy: -1.090 local terms energy: -128.162730 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -450.903437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217193 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.440 local terms energy: -124.208310 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 20.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -506.915992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031830 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -136.378 Base-Backbone interact. energy: 1.246 local terms energy: -131.647500 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -464.271262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.271262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.293918 (E_RNA) where: Base-Base interactions energy: -346.959 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.045 local terms energy: -122.290415 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.362514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.362514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818351 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.165 local terms energy: -170.158015 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -605.665082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.719497 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.004 local terms energy: -156.901103 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -600.484172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604236 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.004 local terms energy: -156.807694 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -580.386232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924627 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.595 local terms energy: -150.642320 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -586.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092673 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.280575 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -49.924 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -531.626716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654082 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -144.723 Base-Backbone interact. energy: 2.039 local terms energy: -132.024866 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -487.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455051 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.531 local terms energy: -133.698754 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -519.066256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.066256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953199 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -146.710 Base-Backbone interact. energy: 4.143 local terms energy: -128.209711 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.932 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: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -492.415688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347874 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -139.537 Base-Backbone interact. energy: 0.748 local terms energy: -119.320405 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -459.383175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.616193 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -129.700 Base-Backbone interact. energy: 0.952 local terms energy: -111.679353 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -33.130 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.981317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379666 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.001 local terms energy: -167.024787 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.058 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -605.724985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841978 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.001 local terms energy: -159.554831 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -600.361990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448361 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.085 local terms energy: -156.691366 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.138 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -598.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925088 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.270942 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -568.859256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050811 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.219 local terms energy: -152.017859 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.719 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -537.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134241 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.124 local terms energy: -141.091367 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -39.868 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -479.910079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.910079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212800 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.949 local terms energy: -138.988956 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 20.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -537.965605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294308 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.005 local terms energy: -134.526744 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -494.287329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.287329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.963928 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -147.363 Base-Backbone interact. energy: 3.885 local terms energy: -113.346375 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -484.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.495507 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.221 local terms energy: -132.774646 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -611.545383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.545383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866096 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.125 local terms energy: -169.304439 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -608.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912500 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.165 local terms energy: -166.491197 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.516250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829876 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.003 local terms energy: -155.110140 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -596.163676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275945 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.002 local terms energy: -156.915714 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -535.887303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642143 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.642 local terms energy: -141.786098 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -574.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730250 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.130 local terms energy: -154.873096 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.025 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -553.085205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.539813 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.352 local terms energy: -140.442397 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -46.476 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -477.796511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.796511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460665 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.386 local terms energy: -134.833370 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 18.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -497.683243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839002 (E_RNA) where: Base-Base interactions energy: -371.539 where: short stacking energy: -140.032 Base-Backbone interact. energy: 0.916 local terms energy: -132.216612 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -474.195770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.023973 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -129.907 Base-Backbone interact. energy: 0.858 local terms energy: -127.447089 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.052508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.052508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254840 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.291 local terms energy: -161.050786 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.016 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: 45 Temperature: 0.950000 Total energy: -604.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398004 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -165.751454 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.296 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -601.440435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795844 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.000 local terms energy: -160.038543 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.704 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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -591.920372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094501 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.322392 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -541.644882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244176 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -146.350 Base-Backbone interact. energy: -1.624 local terms energy: -143.405972 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -40.581 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -551.438617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950547 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -158.489 Base-Backbone interact. energy: 0.212 local terms energy: -143.136047 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -554.675722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.276841 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.247 local terms energy: -146.508878 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -498.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.976181 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -141.174 Base-Backbone interact. energy: 9.233 local terms energy: -141.445789 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -463.264716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.264716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830374 (E_RNA) where: Base-Base interactions energy: -347.672 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.431 local terms energy: -134.726917 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 19.566 (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: 45 Temperature: 1.350000 Total energy: -478.588762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.410795 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.951 local terms energy: -123.951462 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.369016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547061 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.001 local terms energy: -167.628872 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999284 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -165.054414 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -603.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304794 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.736567 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -598.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183951 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.018 local terms energy: -162.471112 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -556.094323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483172 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.038 local terms energy: -139.003940 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -540.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450401 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -143.304 Base-Backbone interact. energy: 0.660 local terms energy: -149.342267 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -551.377551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911571 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -152.931 Base-Backbone interact. energy: 1.556 local terms energy: -148.579785 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -502.557146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.557146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178237 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -137.037 Base-Backbone interact. energy: 0.046 local terms energy: -133.000812 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -496.691790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.691790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873800 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -143.274 Base-Backbone interact. energy: 3.181 local terms energy: -121.229234 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -435.604744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937738 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.256 local terms energy: -118.801408 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 21.333 (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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.676279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837487 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.001 local terms energy: -165.898188 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -596.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029738 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.001 local terms energy: -166.598955 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -597.425497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625860 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.592 local terms energy: -157.364958 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.705 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: 47 Temperature: 1.050000 Total energy: -590.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162196 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.000 local terms energy: -161.441310 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -562.134183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584619 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.008 local terms energy: -146.840303 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -553.116494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270763 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.940 local terms energy: -143.785963 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.130 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -517.281294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.320707 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.581 local terms energy: -140.795270 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -36.312 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -505.894247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760188 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -138.930 Base-Backbone interact. energy: 0.223 local terms energy: -145.195836 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -507.123902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928829 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.367 local terms energy: -129.885139 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -415.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.030781 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.335 local terms energy: -123.054478 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 17.934 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -614.004340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093305 (E_RNA) where: Base-Base interactions energy: -448.060 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -166.032722 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.662 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: 48 Temperature: 0.950000 Total energy: -603.668243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734398 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.526585 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -600.104363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262075 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.008 local terms energy: -160.120383 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -596.315391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762813 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.061841 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.238 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: 48 Temperature: 1.100000 Total energy: -564.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090417 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.116 local terms energy: -145.874330 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -45.135 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: 48 Temperature: 1.150000 Total energy: -553.150107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.538905 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.104 local terms energy: -148.785192 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -508.025790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.025790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206282 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.620 local terms energy: -126.723581 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -518.583834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.583834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582154 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -143.980 Base-Backbone interact. energy: -2.488 local terms energy: -139.499231 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -515.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.044119 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -147.336 Base-Backbone interact. energy: 0.715 local terms energy: -131.892631 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -428.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.735317 (E_RNA) where: Base-Base interactions energy: -330.406 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.346 local terms energy: -114.983462 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 16.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -608.889933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996813 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.721703 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -50.799 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: 49 Temperature: 0.950000 Total energy: -602.195964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357611 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.265760 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -603.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501812 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.000 local terms energy: -164.910744 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -50.010 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -596.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180792 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.000 local terms energy: -156.573700 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -558.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787737 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.026 local terms energy: -143.702423 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -41.892 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: 49 Temperature: 1.150000 Total energy: -514.854455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.833541 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.893 local terms energy: -137.137924 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -551.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796929 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.285 local terms energy: -141.225816 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -525.477608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943017 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -141.099 Base-Backbone interact. energy: 2.218 local terms energy: -137.136259 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -42.054 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -519.221865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580516 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.320 local terms energy: -142.081196 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -413.351793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.351793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547980 (E_RNA) where: Base-Base interactions energy: -304.054 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.079 local terms energy: -124.414969 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -617.375613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.375613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.445013 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.009 local terms energy: -167.289664 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -52.478 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -601.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739506 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.000 local terms energy: -160.557315 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.570 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -594.909386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317110 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.649539 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -46.715 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -591.729856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812095 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.001 local terms energy: -148.597607 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -563.294207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716988 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.427 local terms energy: -148.794739 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -525.266986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903721 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -145.597 Base-Backbone interact. energy: 0.262 local terms energy: -139.594077 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -557.443025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763187 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.155 local terms energy: -142.680367 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -517.119041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.119041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694612 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -140.742 Base-Backbone interact. energy: 0.862 local terms energy: -134.221244 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -518.927985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079862 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.318 local terms energy: -132.670090 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -466.684784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957208 (E_RNA) where: Base-Base interactions energy: -355.193 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.022 local terms energy: -126.742482 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 15.272 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -611.381371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694182 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.001 local terms energy: -164.572394 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.514 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712500 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -166.417880 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -596.680437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895676 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.018 local terms energy: -151.201016 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -582.714123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936880 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.000 local terms energy: -163.562240 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -558.374974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.374974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904078 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.156 local terms energy: -150.937796 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -558.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075953 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.129 local terms energy: -144.115922 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -508.774203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.305037 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -139.604 Base-Backbone interact. energy: 0.577 local terms energy: -127.682429 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -514.683096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.683096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.443672 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.228 local terms energy: -122.147140 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -498.899270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.663611 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -140.417 Base-Backbone interact. energy: 3.215 local terms energy: -123.356902 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -480.467907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323470 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.139 local terms energy: -133.423803 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 16.856 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -615.597509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765078 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.001 local terms energy: -171.438543 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -52.876 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: 52 Temperature: 0.950000 Total energy: -610.020701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715020 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.395060 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -595.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.800536 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.002 local terms energy: -163.570649 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.593 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -573.356585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700743 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -143.908205 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029860 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.019 local terms energy: -145.076347 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -554.454355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956733 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.306 local terms energy: -142.979393 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -529.415058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351454 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -140.698 Base-Backbone interact. energy: 0.896 local terms energy: -154.904179 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -516.547580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585047 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -143.092 Base-Backbone interact. energy: 1.833 local terms energy: -142.974710 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -38.948 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -508.718943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556272 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.324 local terms energy: -141.247238 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -463.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.262548 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.258 local terms energy: -121.761815 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 16.705 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.738966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.022123 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.000 local terms energy: -167.310553 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -608.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092810 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.000 local terms energy: -165.634127 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -594.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802062 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.023 local terms energy: -155.321607 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.558 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -572.725883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863594 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.188 local terms energy: -149.683902 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -582.889256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395295 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.290 local terms energy: -152.943083 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.834 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -520.272600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183992 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -144.217 Base-Backbone interact. energy: 0.876 local terms energy: -138.655124 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -40.906 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -563.064807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583822 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.627 local terms energy: -151.249305 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.560 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -505.813334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817135 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -146.301 Base-Backbone interact. energy: 1.399 local terms energy: -135.197595 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -509.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.070896 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.217 local terms energy: -123.625400 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -468.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967356 (E_RNA) where: Base-Base interactions energy: -351.523 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.204 local terms energy: -136.241083 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 19.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -613.717515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.717515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.722125 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.000 local terms energy: -169.764191 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -607.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251852 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.741705 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -582.031556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533974 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.333 local terms energy: -154.580868 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -588.522751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926030 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.005 local terms energy: -156.945018 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -584.545997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780792 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.806623 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.331 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.685953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068108 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -144.909 Base-Backbone interact. energy: 1.436 local terms energy: -143.936676 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -45.498 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -547.854324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.254036 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -151.261 Base-Backbone interact. energy: -1.345 local terms energy: -147.754542 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -503.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842003 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -131.205 Base-Backbone interact. energy: 1.101 local terms energy: -133.821252 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -514.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496532 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -143.794 Base-Backbone interact. energy: 5.809 local terms energy: -123.098763 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -36.175 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -481.611103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.611103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522898 (E_RNA) where: Base-Base interactions energy: -354.057 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.511 local terms energy: -144.954376 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 17.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139066 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.001 local terms energy: -166.875391 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.207816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371573 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.007 local terms energy: -153.653794 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.609 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: 55 Temperature: 1.000000 Total energy: -582.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155113 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.069 local terms energy: -157.649535 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -588.993632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261681 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.007 local terms energy: -150.453487 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -577.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519348 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -145.430815 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -537.106880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348691 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.019 local terms energy: -131.455012 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -46.123 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -527.434004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904963 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -147.050 Base-Backbone interact. energy: 4.274 local terms energy: -138.582751 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -490.830168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.423071 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -138.371 Base-Backbone interact. energy: 0.891 local terms energy: -130.679189 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.382 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: 55 Temperature: 1.300000 Total energy: -509.795369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.373707 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -136.275 Base-Backbone interact. energy: 3.423 local terms energy: -139.872261 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -473.084042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.084042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257787 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.088 local terms energy: -132.546969 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 19.174 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -608.882420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060804 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.279 local terms energy: -161.532493 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.784 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -597.857109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874692 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.008372 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -591.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198667 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.000 local terms energy: -155.302672 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.369 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -585.885135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092723 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.124 local terms energy: -163.659219 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -581.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030747 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.414 local terms energy: -149.516262 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -553.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618161 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -156.311 Base-Backbone interact. energy: 0.566 local terms energy: -132.042900 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -503.405566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.405566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484899 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -141.091 Base-Backbone interact. energy: 1.894 local terms energy: -128.194099 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 1.079 (S_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: -506.729159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874842 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -141.181 Base-Backbone interact. energy: 3.226 local terms energy: -139.754625 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -475.879076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.879076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374268 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.009 local terms energy: -137.560734 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 17.495 (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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -486.376352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.376352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.838189 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.436 local terms energy: -136.919035 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -618.011168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.011168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.182173 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.000 local terms energy: -169.523511 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -598.263561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352433 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.008 local terms energy: -163.583781 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -599.937744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120003 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.006 local terms energy: -165.298977 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -573.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179765 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.004 local terms energy: -145.941393 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -569.623580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.623580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741915 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.045 local terms energy: -149.476760 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -559.381964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299941 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.015 local terms energy: -150.553305 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -510.204206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286943 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -146.583 Base-Backbone interact. energy: 0.804 local terms energy: -140.268523 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -503.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.131168 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.255 local terms energy: -133.448592 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -497.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.471069 (E_RNA) where: Base-Base interactions energy: -373.288 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.283 local terms energy: -137.900182 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 14.105 (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: 57 Temperature: 1.350000 Total energy: -482.343633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.343633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393907 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.553 local terms energy: -136.542500 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 2.050 (S_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: 58 Temperature: 0.900000 Total energy: -609.283614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458826 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.453 local terms energy: -171.726066 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.401 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -599.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074531 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.002 local terms energy: -163.414181 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -597.655127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982350 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.007 local terms energy: -163.837348 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -584.599545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926287 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.004 local terms energy: -155.757670 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.779 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -564.838556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278296 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.009 local terms energy: -146.533764 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.184 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -560.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.280347 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.065 local terms energy: -146.784975 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -506.229966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667185 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -149.444 Base-Backbone interact. energy: 3.692 local terms energy: -119.179004 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -511.039688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.039688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368881 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.384 local terms energy: -127.979208 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -486.844969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.844969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.276725 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.143 local terms energy: -130.118467 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -480.424997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483662 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.243 local terms energy: -125.910487 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.727722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774803 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.001 local terms energy: -163.508552 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.600 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: 59 Temperature: 0.950000 Total energy: -602.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322427 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.198 local terms energy: -156.841724 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -604.312656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.312656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540601 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.000 local terms energy: -161.802834 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.713 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.100536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368866 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.213 local terms energy: -164.215205 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -573.680198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072015 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.001 local terms energy: -152.383673 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -569.843360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287109 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.605 local terms energy: -148.337755 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -520.219148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.038286 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.626 local terms energy: -138.712979 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -511.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234367 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -137.520 Base-Backbone interact. energy: 0.680 local terms energy: -135.640167 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -486.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.326465 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -130.609 Base-Backbone interact. energy: 0.983 local terms energy: -132.695607 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -478.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751071 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.004 local terms energy: -128.842004 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 13.289 (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: 60 Temperature: 0.900000 Total energy: -610.038770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283881 (E_RNA) where: Base-Base interactions energy: -452.830 where: short stacking energy: -178.545 Base-Backbone interact. energy: -0.003 local terms energy: -157.450024 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -601.266052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381431 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.004 local terms energy: -158.381517 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -588.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878277 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.219 local terms energy: -153.619736 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -590.534483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644451 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.043 local terms energy: -147.553945 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.173 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -575.406569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724781 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -155.569 Base-Backbone interact. energy: 0.988 local terms energy: -158.423516 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.830 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -573.736677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003114 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.002 local terms energy: -139.603590 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -49.066 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -518.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162302 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.084 local terms energy: -136.265125 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -523.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955287 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -147.585 Base-Backbone interact. energy: 0.873 local terms energy: -132.948944 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.422 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -503.175058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346116 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -135.547 Base-Backbone interact. energy: 0.761 local terms energy: -141.834986 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -475.868448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.865180 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.000 local terms energy: -126.033817 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.641433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927600 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.041 local terms energy: -157.026440 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.868 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.001387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106302 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.122 local terms energy: -162.948948 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.542 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -603.601405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803651 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.939832 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.768 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -571.789609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069524 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.257 local terms energy: -153.057892 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -48.225 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -589.842760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.842760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040751 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -162.997452 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.954 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -583.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723364 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.042 local terms energy: -159.679667 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -518.980093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342228 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -145.472 Base-Backbone interact. energy: 1.415 local terms energy: -146.571341 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -515.041559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288654 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.415 local terms energy: -125.503769 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -496.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459721 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.923 local terms energy: -124.642786 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -464.911390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.911390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462946 (E_RNA) where: Base-Base interactions energy: -344.185 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.869 local terms energy: -135.409289 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291556 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.122 local terms energy: -160.659675 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.871 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -614.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.629196 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.003 local terms energy: -171.051294 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.181 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -595.442732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493794 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.003 local terms energy: -159.631093 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -575.345938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510320 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.027 local terms energy: -152.207906 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -579.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022759 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.842879 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -577.511134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951345 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.014 local terms energy: -153.976819 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -513.365570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.365570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.527197 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.730 local terms energy: -123.083575 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -518.242584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872965 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -129.867 Base-Backbone interact. energy: 0.031 local terms energy: -141.024545 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.660 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -487.978509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.581725 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.037 local terms energy: -146.525881 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 15.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -496.392415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407580 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -136.836 Base-Backbone interact. energy: 1.354 local terms energy: -129.714487 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 5.015 (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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -605.666603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433502 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.125 local terms energy: -164.908849 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -47.804 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -603.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279029 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.003 local terms energy: -156.863562 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.125 (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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -600.132471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620427 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -158.368243 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -587.716490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871554 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.603335 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -575.096101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636506 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.084 local terms energy: -146.245805 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.684 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -573.380012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689650 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.124 local terms energy: -145.524563 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.026 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -521.257076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524827 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.185 local terms energy: -131.433786 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -532.501500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220671 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.388 local terms energy: -144.957774 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -457.349338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.349338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055244 (E_RNA) where: Base-Base interactions energy: -347.411 where: short stacking energy: -133.919 Base-Backbone interact. energy: 1.271 local terms energy: -127.804796 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -486.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586385 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -137.821 Base-Backbone interact. energy: 2.005 local terms energy: -127.429162 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 5.441 (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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.532905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.532905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.720909 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.712197 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -606.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009093 (E_RNA) where: Base-Base interactions energy: -444.292 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.004 local terms energy: -162.713021 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -51.290 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.033617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149772 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.837 local terms energy: -163.486856 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.496 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -610.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488582 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.176234 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -581.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354060 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.003 local terms energy: -150.888901 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -49.600 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -575.333142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660776 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.001 local terms energy: -155.354712 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.776 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -527.337481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.337481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445769 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -146.334 Base-Backbone interact. energy: 0.867 local terms energy: -134.137266 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.066 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -515.579376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287464 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.189 local terms energy: -137.454756 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -490.623664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.623664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640180 (E_RNA) where: Base-Base interactions energy: -356.586 where: short stacking energy: -131.912 Base-Backbone interact. energy: 0.345 local terms energy: -135.398842 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -40.605 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -473.901285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846261 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.131 local terms energy: -133.325243 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 15.945 (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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -613.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433262 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.001 local terms energy: -164.884983 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -599.952549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387770 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -167.407 Base-Backbone interact. energy: 0.112 local terms energy: -166.546961 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -595.256534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366374 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.000 local terms energy: -160.953703 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -582.550622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739922 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.002 local terms energy: -149.031438 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.686 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -589.229216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500653 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.005 local terms energy: -153.674148 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.282 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -592.388740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645557 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.292 local terms energy: -160.998177 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -51.830 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -524.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382681 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -143.232 Base-Backbone interact. energy: 1.478 local terms energy: -139.777034 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -515.444585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960193 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -142.295 Base-Backbone interact. energy: 0.323 local terms energy: -134.328029 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -35.775 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -479.729297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000850 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.190 local terms energy: -123.695518 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 1.272 (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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -472.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.985628 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.001 local terms energy: -137.106966 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661608 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.005 local terms energy: -160.912607 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -601.987543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404910 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.003 local terms energy: -159.457377 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -585.684052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827833 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.124 local terms energy: -152.586099 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.321 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691008 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.000 local terms energy: -161.484989 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -584.886688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603834 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.007 local terms energy: -155.762211 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -578.513807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993897 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.239 local terms energy: -153.805016 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -525.256133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019272 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -147.925 Base-Backbone interact. energy: 2.899 local terms energy: -137.739266 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483749 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -144.047 Base-Backbone interact. energy: 2.029 local terms energy: -125.599254 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -482.688223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843438 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.065 local terms energy: -126.761798 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -472.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337180 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -123.396 Base-Backbone interact. energy: 1.908 local terms energy: -127.590936 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -620.356766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.356766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.465740 (E_RNA) where: Base-Base interactions energy: -450.969 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.001 local terms energy: -169.495790 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.739 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: 67 Temperature: 0.950000 Total energy: -596.543587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620105 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.060 local terms energy: -161.666330 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.251 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -600.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475925 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.000 local terms energy: -163.758212 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -587.088165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881665 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -157.879336 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.908 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -573.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809467 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.056 local terms energy: -144.886157 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -581.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711412 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.355 local terms energy: -148.072656 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -530.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.101863 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -146.999 Base-Backbone interact. energy: 1.302 local terms energy: -137.520245 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -40.825 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -508.669938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.669938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.579812 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -142.429 Base-Backbone interact. energy: 4.660 local terms energy: -131.827031 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -471.876028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914531 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.674 local terms energy: -127.600203 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -464.980292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.768402 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -131.710 Base-Backbone interact. energy: 1.021 local terms energy: -123.935576 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.622706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814964 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.282 local terms energy: -161.180838 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -596.415644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529557 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.003 local terms energy: -161.010228 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -594.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565355 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.002 local terms energy: -160.916042 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -47.779 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -591.160677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.160677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560317 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.002 local terms energy: -155.293305 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -590.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047957 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.041 local terms energy: -161.445879 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -578.490193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767123 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.012 local terms energy: -143.712476 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -510.788052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135419 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.304 local terms energy: -130.198949 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.156 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: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -518.036474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346052 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -139.219 Base-Backbone interact. energy: 0.165 local terms energy: -125.471590 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -39.560 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: 68 Temperature: 1.300000 Total energy: -483.526977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956219 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.006 local terms energy: -135.346418 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -479.089399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.627054 (E_RNA) where: Base-Base interactions energy: -351.498 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.188 local terms energy: -132.941132 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 5.538 (S_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: 69 Temperature: 0.900000 Total energy: -615.185046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.185046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.292720 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.292 local terms energy: -173.373320 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -51.056 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -601.061162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184512 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.003 local terms energy: -157.967913 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.481040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891092 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.001 local terms energy: -151.818486 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -593.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574599 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.000 local terms energy: -159.905088 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.625 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -581.135533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204557 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.007 local terms energy: -152.191003 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -52.140 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -571.244794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974153 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.016 local terms energy: -152.988816 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.660 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -510.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.914368 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -135.975 Base-Backbone interact. energy: 1.993 local terms energy: -135.465268 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -504.542034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148411 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -135.929 Base-Backbone interact. energy: -0.452 local terms energy: -120.463207 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.861 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -492.503725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702498 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.177 local terms energy: -135.660653 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -487.805653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.805653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392497 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.795 local terms energy: -124.932646 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.469884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888343 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.239 local terms energy: -168.468592 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.592733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717199 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.000 local terms energy: -167.105936 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -594.844652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086641 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.049 local terms energy: -159.426539 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -585.665769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921462 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.004 local terms energy: -155.848562 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -584.219506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555803 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.001 local terms energy: -152.157117 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -574.629625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924169 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.002 local terms energy: -149.011200 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -514.978876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968757 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -146.049 Base-Backbone interact. energy: 2.483 local terms energy: -132.433514 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -37.454 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -496.391202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241226 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.593 local terms energy: -123.737043 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.796160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428500 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.375 local terms energy: -131.013087 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -461.827626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.827626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.964333 (E_RNA) where: Base-Base interactions energy: -344.302 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.011 local terms energy: -130.651586 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 13.137 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -615.209742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.455325 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.012 local terms energy: -167.423782 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.939511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.041445 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.004 local terms energy: -168.888270 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -53.289 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -598.000579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173524 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -164.805762 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.279 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: 71 Temperature: 1.050000 Total energy: -583.034132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361767 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.579 local terms energy: -150.932964 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.332 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -590.712136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.712136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935882 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.806 local terms energy: -158.976147 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.802 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -578.170691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446770 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.004 local terms energy: -147.886531 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -526.210433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504027 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -148.953 Base-Backbone interact. energy: 5.704 local terms energy: -130.538317 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -497.579860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360440 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -137.314 Base-Backbone interact. energy: 0.045 local terms energy: -121.551245 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -36.635 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -495.210544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.210544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576877 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.322 local terms energy: -134.846200 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -465.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323014 (E_RNA) where: Base-Base interactions energy: -352.570 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.114 local terms energy: -126.639254 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 14.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -610.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674153 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.006687 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.985 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -609.541185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709987 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.000 local terms energy: -167.666315 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.010594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443192 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.124 local terms energy: -150.978883 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -586.839307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262283 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.007 local terms energy: -159.644953 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -589.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868261 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.005 local terms energy: -158.322594 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -579.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126419 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -153.012811 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.534 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -514.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265911 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.028 local terms energy: -118.432467 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -38.323 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -502.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.370484 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.302 local terms energy: -130.003147 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -493.796115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446575 (E_RNA) where: Base-Base interactions energy: -361.659 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.016 local terms energy: -143.771828 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -458.804697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.804697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067389 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -128.627 Base-Backbone interact. energy: 0.403 local terms energy: -111.148190 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.645887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.645887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787378 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.002 local terms energy: -173.417493 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.153 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.650482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120886 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.241 local terms energy: -161.521511 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -602.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689628 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.591132 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.704 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.619874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.619874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091709 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -159.813438 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.281 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -589.108289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308904 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -166.448721 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -568.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320817 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.020 local terms energy: -144.382498 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.941 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -516.923846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729431 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -151.724 Base-Backbone interact. energy: 3.756 local terms energy: -132.190981 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -493.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874117 (E_RNA) where: Base-Base interactions energy: -361.985 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.100 local terms energy: -143.789361 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -499.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855026 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.332 local terms energy: -129.081341 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -483.897249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.897249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699642 (E_RNA) where: Base-Base interactions energy: -357.413 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.005 local terms energy: -127.281580 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -38.580 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -602.879791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018692 (E_RNA) where: Base-Base interactions energy: -445.954 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.575 local terms energy: -156.489878 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.121 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -601.393154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869825 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -168.151774 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.944 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -598.374059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518396 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.002 local terms energy: -159.767969 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.970 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -591.711472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046291 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.025914 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.350 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: 74 Temperature: 1.100000 Total energy: -590.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269917 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.000 local terms energy: -153.293254 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -559.297740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470580 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.883416 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -523.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430100 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.617 local terms energy: -134.688496 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -482.228709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459088 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -129.665 Base-Backbone interact. energy: 0.294 local terms energy: -136.382883 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 11.230 (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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -496.148323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.148323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.054158 (E_RNA) where: Base-Base interactions energy: -375.462 where: short stacking energy: -139.508 Base-Backbone interact. energy: 2.377 local terms energy: -123.969173 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.049 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: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -475.760617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458306 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -141.332 Base-Backbone interact. energy: 2.445 local terms energy: -109.806774 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.033051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090304 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.003 local terms energy: -162.094350 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -604.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.211032 (E_RNA) where: Base-Base interactions energy: -447.563 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.001 local terms energy: -157.646991 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.655 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: 75 Temperature: 1.000000 Total energy: -598.790490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039848 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.131 local terms energy: -159.995041 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.042171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151632 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.283 local terms energy: -155.436137 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -584.309755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513434 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.241 local terms energy: -156.204863 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.121 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.871047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357747 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.001 local terms energy: -145.334830 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -522.518506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.518506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.224658 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -139.911 Base-Backbone interact. energy: 2.280 local terms energy: -139.637987 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -507.695877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148403 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.192 local terms energy: -130.530432 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 3.453 (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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -459.775351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940389 (E_RNA) where: Base-Base interactions energy: -341.629 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.107 local terms energy: -127.204050 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 9.165 (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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -481.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678260 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -133.812 Base-Backbone interact. energy: 0.451 local terms energy: -115.579145 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.998229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.998229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393272 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.002 local terms energy: -171.609037 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.582 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.459595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586662 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.123 local terms energy: -161.070582 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573902 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.002 local terms energy: -160.906347 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.698 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -590.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819670 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.002 local terms energy: -153.273348 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -571.345269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061984 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.838735 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.836 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -576.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251094 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.004 local terms energy: -150.042196 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.280 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: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -507.640747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.640747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.718515 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -136.234 Base-Backbone interact. energy: 2.835 local terms energy: -133.538804 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -498.435464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.435464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.905782 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.498 local terms energy: -131.951673 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -495.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200293 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.064 local terms energy: -124.973219 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -459.127048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.127048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.186553 (E_RNA) where: Base-Base interactions energy: -337.255 where: short stacking energy: -131.366 Base-Backbone interact. energy: 0.511 local terms energy: -136.442631 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -611.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741143 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -177.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.084313 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.424 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.703912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070435 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.292 local terms energy: -162.727067 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.184 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -593.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059104 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.003724 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -590.016341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276009 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.211 local terms energy: -154.963872 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -581.446829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.497683 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -146.375136 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -577.050483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230015 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.021 local terms energy: -147.324952 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -517.950386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.950386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487478 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.321 local terms energy: -136.437425 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -39.552 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -505.114995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911887 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -139.372 Base-Backbone interact. energy: 0.897 local terms energy: -140.010550 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -496.977623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.977623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122694 (E_RNA) where: Base-Base interactions energy: -362.317 where: short stacking energy: -134.520 Base-Backbone interact. energy: 1.683 local terms energy: -137.489010 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.145 (S_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: -440.408433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519205 (E_RNA) where: Base-Base interactions energy: -332.610 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.210 local terms energy: -120.699575 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.782915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.893348 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.003 local terms energy: -164.471860 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.323236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479857 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -157.632613 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -595.983055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131919 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.666125 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -582.289729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699036 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.283 local terms energy: -153.431584 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -579.143220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244299 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.007 local terms energy: -152.381463 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.466 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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924191 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.000 local terms energy: -142.979742 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -500.771446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.771446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981539 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -137.889 Base-Backbone interact. energy: 0.115 local terms energy: -132.932431 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -516.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320522 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -138.023 Base-Backbone interact. energy: 2.113 local terms energy: -131.225339 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.662 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -496.461466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256210 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.044 local terms energy: -139.220285 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -434.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.790754 (E_RNA) where: Base-Base interactions energy: -317.024 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.483 local terms energy: -133.122194 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 15.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.283737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.283737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627728 (E_RNA) where: Base-Base interactions energy: -446.766 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.003 local terms energy: -164.858496 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.031 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -599.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154783 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.002 local terms energy: -158.380518 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -595.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835921 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.002 local terms energy: -160.699977 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.768 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.993096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430456 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.325168 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -50.951 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -589.196168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379769 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.032810 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.361 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -573.535010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093723 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.575 local terms energy: -146.765115 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.895 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.278815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.278815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272438 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.072 local terms energy: -132.655060 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -498.234613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.825900 (E_RNA) where: Base-Base interactions energy: -359.696 where: short stacking energy: -135.484 Base-Backbone interact. energy: 2.135 local terms energy: -142.265227 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -495.198221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.198221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524725 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -134.520 Base-Backbone interact. energy: 0.228 local terms energy: -125.841957 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -440.364980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.202994 (E_RNA) where: Base-Base interactions energy: -330.918 where: short stacking energy: -122.468 Base-Backbone interact. energy: -0.002 local terms energy: -120.301516 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.307203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651183 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.001 local terms energy: -166.122397 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.268 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -599.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591293 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.001 local terms energy: -166.436133 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.036496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260320 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.239 local terms energy: -163.730635 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -590.369391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777682 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.000 local terms energy: -159.270378 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -584.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810531 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.042 local terms energy: -158.748470 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.352 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -576.125706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462583 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.001 local terms energy: -151.485260 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.350 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -508.074442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362899 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -143.238 Base-Backbone interact. energy: 2.314 local terms energy: -137.417798 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.589050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.589050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386459 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.822 local terms energy: -128.102124 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -502.747774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.747774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046955 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.791 local terms energy: -126.108847 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -444.857042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.541343 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.212 local terms energy: -121.260503 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -617.753496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.753496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.775802 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -177.873 Base-Backbone interact. energy: -0.000 local terms energy: -174.731737 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.667 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: 81 Temperature: 0.950000 Total energy: -605.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403352 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.002 local terms energy: -164.682861 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -49.962 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -604.683928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076453 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.004 local terms energy: -160.500357 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.127 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.776205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175963 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.002 local terms energy: -149.330234 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -588.957003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154261 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.007 local terms energy: -163.921186 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -575.591339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732797 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.184 local terms energy: -143.598481 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -47.432 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.572030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.969545 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.776 local terms energy: -131.323996 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -504.816170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123043 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.263 local terms energy: -134.234609 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.307 (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: 81 Temperature: 1.300000 Total energy: -483.145987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.145987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.088978 (E_RNA) where: Base-Base interactions energy: -351.219 where: short stacking energy: -130.185 Base-Backbone interact. energy: 1.104 local terms energy: -134.973894 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 1.943 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -444.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352270 (E_RNA) where: Base-Base interactions energy: -335.796 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.760 local terms energy: -128.796854 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 21.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.577332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.577332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.727455 (E_RNA) where: Base-Base interactions energy: -445.430 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.003 local terms energy: -169.294387 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.057 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: 82 Temperature: 0.950000 Total energy: -613.109018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.109018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367551 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.010 local terms energy: -172.351887 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.028 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: 82 Temperature: 1.000000 Total energy: -593.777064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874648 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.123 local terms energy: -159.535012 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -592.483525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700702 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.002 local terms energy: -161.024053 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -586.133885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.133885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787745 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.115498 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -576.090634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330219 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.489 local terms energy: -147.371707 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.683 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -523.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.442515 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.346 local terms energy: -133.105537 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -37.469 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -488.805560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.805560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531854 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -142.977 Base-Backbone interact. energy: 0.385 local terms energy: -112.921558 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.843637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.843637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.612632 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -132.646 Base-Backbone interact. energy: 0.356 local terms energy: -126.761683 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 2.769 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -437.202528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319589 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.171 local terms energy: -126.055732 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 15.117 (S_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: 83 Temperature: 0.900000 Total energy: -621.917326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.917326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.997090 (E_RNA) where: Base-Base interactions energy: -453.231 where: short stacking energy: -179.369 Base-Backbone interact. energy: -0.015 local terms energy: -168.751990 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -607.145337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464712 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.000 local terms energy: -167.290949 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -592.175913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227850 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.000 local terms energy: -157.003915 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.065 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.000325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196543 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -153.504045 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -588.232045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395081 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.000 local terms energy: -154.256162 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -51.233 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -577.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869019 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.004 local terms energy: -161.006565 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -50.345 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -529.265396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.265396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922898 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -139.152 Base-Backbone interact. energy: 1.520 local terms energy: -145.808191 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -514.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933050 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -138.444 Base-Backbone interact. energy: 0.152 local terms energy: -130.708147 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -479.815654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.815654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.781714 (E_RNA) where: Base-Base interactions energy: -350.111 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.518 local terms energy: -131.152833 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -440.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467932 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -137.306 Base-Backbone interact. energy: -2.305 local terms energy: -130.644389 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 18.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.354698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.354698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413854 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.241 local terms energy: -169.127313 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -606.478892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785393 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.041 local terms energy: -162.464128 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.441650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119045 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.002 local terms energy: -168.681692 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -588.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776211 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.313 local terms energy: -154.268771 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -579.926241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106308 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.007 local terms energy: -152.925590 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.400 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -581.345729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571738 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -170.178 Base-Backbone interact. energy: 0.110 local terms energy: -147.742189 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -509.116557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041523 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.126 local terms energy: -139.351763 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.144 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -505.220371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503275 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.465 local terms energy: -132.624340 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -498.979163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.979163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478180 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -140.150 Base-Backbone interact. energy: 2.006 local terms energy: -118.102265 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -439.555306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.555306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.764370 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.838 local terms energy: -107.993755 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 12.209 (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: 85 Temperature: 0.900000 Total energy: -608.724220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.067000 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.013 local terms energy: -159.310114 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.573 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -608.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950283 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.008 local terms energy: -169.296400 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.133 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -596.598763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078254 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.002 local terms energy: -156.292229 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.768 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -591.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699066 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.003 local terms energy: -164.324451 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.090 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -576.844153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039207 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -148.080450 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -588.359930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845535 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -150.868561 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -516.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548745 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -137.151 Base-Backbone interact. energy: 3.942 local terms energy: -139.659277 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -483.220270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321692 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.152 local terms energy: -127.702506 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -486.048912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331645 (E_RNA) where: Base-Base interactions energy: -357.613 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.347 local terms energy: -129.372497 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -421.097186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.097186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.097450 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.417 local terms energy: -108.561191 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755490 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -171.624051 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -604.266750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509417 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.001 local terms energy: -164.968614 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.019 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: 86 Temperature: 1.000000 Total energy: -593.596922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158296 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.211 local terms energy: -156.559804 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.724 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -593.224626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284491 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -152.258563 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -576.486627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.486627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.692826 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.010 local terms energy: -149.597320 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -584.048153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194256 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.002 local terms energy: -150.299284 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -510.782312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.782312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249118 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -140.622 Base-Backbone interact. energy: 2.448 local terms energy: -132.042847 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -494.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611760 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -138.572 Base-Backbone interact. energy: 0.917 local terms energy: -127.365708 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982310 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.421 local terms energy: -113.013294 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -434.123695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576557 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.164 local terms energy: -119.596444 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 15.453 (S_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: -609.802446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.180889 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.002 local terms energy: -162.034034 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.848521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126275 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.003 local terms energy: -166.085551 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -594.087513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317943 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.005 local terms energy: -157.563501 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -588.591496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716142 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.001 local terms energy: -154.719597 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -586.350698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654884 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.002 local terms energy: -153.873061 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -580.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340224 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.001 local terms energy: -145.131621 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.084964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093974 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.006 local terms energy: -136.689556 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -508.709036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107296 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -141.793 Base-Backbone interact. energy: 2.818 local terms energy: -123.873086 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -505.632589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.548182 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -138.304 Base-Backbone interact. energy: 0.495 local terms energy: -129.041821 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.795 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -424.219300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.219300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.391050 (E_RNA) where: Base-Base interactions energy: -310.469 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.010 local terms energy: -123.917850 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.787866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872048 (E_RNA) where: Base-Base interactions energy: -447.606 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.003 local terms energy: -162.262335 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.334 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: 88 Temperature: 0.950000 Total energy: -601.080892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269397 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.000 local terms energy: -158.989706 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.628 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: 88 Temperature: 1.000000 Total energy: -593.153563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541210 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.001 local terms energy: -158.397556 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -583.240576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743516 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.002 local terms energy: -144.982386 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -592.897863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152091 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.652005 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.254 (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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -567.767844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102313 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.732 local terms energy: -149.369697 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -514.127866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482747 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -130.172 Base-Backbone interact. energy: 0.304 local terms energy: -139.930813 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -505.815801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714596 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.371 local terms energy: -137.304216 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -456.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.971987 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.393 local terms energy: -136.034973 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 18.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -494.978070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.797247 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -133.969 Base-Backbone interact. energy: 0.225 local terms energy: -136.460043 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -612.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325095 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -172.210068 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.114189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274529 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.010 local terms energy: -165.393153 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -593.679127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140794 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.014 local terms energy: -164.377870 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.798920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097458 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.003 local terms energy: -158.313008 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -577.561065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662506 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.003 local terms energy: -145.852684 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -573.451084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913522 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -155.590843 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -514.414417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628126 (E_RNA) where: Base-Base interactions energy: -381.153 where: short stacking energy: -139.439 Base-Backbone interact. energy: -1.023 local terms energy: -133.452385 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 1.214 (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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -486.284965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.284965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.104161 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -131.485 Base-Backbone interact. energy: -1.432 local terms energy: -122.506921 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -464.599084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.315270 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.196 local terms energy: -127.950031 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -506.726273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056352 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.165 local terms energy: -132.428660 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.479 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.082151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317226 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.157 local terms energy: -162.956671 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.323971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450298 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.006 local terms energy: -158.299746 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -595.642696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914200 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -169.583230 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -597.987303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223608 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.003 local terms energy: -166.098388 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.319 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -587.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268767 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.002 local terms energy: -158.044859 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -585.452463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606199 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.007 local terms energy: -158.816831 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -512.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727217 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -135.430 Base-Backbone interact. energy: 2.246 local terms energy: -140.660244 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -485.034689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050003 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.557 local terms energy: -111.808295 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -495.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399833 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -145.238 Base-Backbone interact. energy: -1.017 local terms energy: -122.367927 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 3.029 (S_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: 90 Temperature: 1.350000 Total energy: -440.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658412 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -132.816 Base-Backbone interact. energy: 1.285 local terms energy: -125.198376 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 14.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -616.746946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.746946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864124 (E_RNA) where: Base-Base interactions energy: -451.582 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.249 local terms energy: -165.033934 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -52.031 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -609.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.608238 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.003 local terms energy: -170.524049 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -51.650 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -595.624192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739954 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.001 local terms energy: -155.873735 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -590.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946455 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.579 local terms energy: -160.677730 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.818 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -584.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351232 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.002 local terms energy: -156.305725 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -52.015 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -574.342358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445593 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.006 local terms energy: -147.448176 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.756923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871696 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -139.056 Base-Backbone interact. energy: 0.684 local terms energy: -135.217749 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -39.784 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -506.850852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.456425 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.644 local terms energy: -138.523732 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -496.430175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471578 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -134.073 Base-Backbone interact. energy: -1.184 local terms energy: -136.425238 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -423.487737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.487737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.904585 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -124.747 Base-Backbone interact. energy: 0.065 local terms energy: -114.482360 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 16.417 (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: 92 Temperature: 0.900000 Total energy: -621.103973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.103973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.344483 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.537 local terms energy: -175.178679 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.218 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.557760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728513 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.017 local terms energy: -163.168048 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.256 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -602.414528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538907 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.241 local terms energy: -165.219595 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.262 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -592.714622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982071 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.000 local terms energy: -155.369692 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -49.695 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -588.217999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487418 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.002 local terms energy: -152.955616 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -571.937662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431795 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.001 local terms energy: -151.562841 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -530.377225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383510 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -149.006 Base-Backbone interact. energy: 4.391 local terms energy: -133.661918 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -507.400690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325364 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -137.894 Base-Backbone interact. energy: 5.604 local terms energy: -143.457089 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -491.077240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880529 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -129.298 Base-Backbone interact. energy: 2.164 local terms energy: -127.401072 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -35.812 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -434.066437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.066437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398730 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.445 local terms energy: -112.631913 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 16.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -615.704967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.704967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106937 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.001 local terms energy: -170.755319 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.930450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243553 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.008 local terms energy: -165.137307 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.343 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -600.407502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601875 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.280 local terms energy: -162.951736 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.850 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: 93 Temperature: 1.050000 Total energy: -597.332287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687796 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.617419 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.128 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -577.892605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265863 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -142.484081 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -574.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049583 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -157.115 Base-Backbone interact. energy: 0.582 local terms energy: -157.713602 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -521.566611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426356 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.600 local terms energy: -137.561118 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.464471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.464471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506357 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -141.047 Base-Backbone interact. energy: 0.516 local terms energy: -132.880221 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.198 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.454732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804206 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.228 local terms energy: -122.510906 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -438.417243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.417243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.144772 (E_RNA) where: Base-Base interactions energy: -312.853 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.688 local terms energy: -138.604493 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 13.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.988419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024859 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -165.556931 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.538541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632718 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.005 local terms energy: -156.530943 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -602.785354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302372 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.002 local terms energy: -173.427732 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -589.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207562 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.280 local terms energy: -151.916335 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.068 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -592.410332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779327 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.122 local terms energy: -159.750699 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -573.740186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065453 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.002 local terms energy: -152.650385 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -534.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604402 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -149.208 Base-Backbone interact. energy: 1.536 local terms energy: -132.457183 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -38.727 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -506.639735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.639735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206389 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -141.863 Base-Backbone interact. energy: 4.064 local terms energy: -136.914162 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -40.289 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: 94 Temperature: 1.300000 Total energy: -493.459071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.943149 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.232 local terms energy: -125.649865 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.484 (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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -419.894062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.612913 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.564 local terms energy: -118.651689 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -611.374373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452031 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.010 local terms energy: -165.649840 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.680 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108583 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.239 local terms energy: -163.272682 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -596.539722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686717 (E_RNA) where: Base-Base interactions energy: -442.352 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -154.333273 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.362 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: 95 Temperature: 1.050000 Total energy: -590.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616337 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.002 local terms energy: -163.391247 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -586.728492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233394 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -153.366887 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -576.391441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545870 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.004 local terms energy: -144.877929 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -49.720 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -535.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019281 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -153.355 Base-Backbone interact. energy: 4.935 local terms energy: -136.878439 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.979 (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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.973141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774081 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -137.928 Base-Backbone interact. energy: 3.737 local terms energy: -144.944309 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -40.034 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -499.875353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022898 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.701 local terms energy: -131.530652 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -425.187094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.187094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.076608 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.511 local terms energy: -113.126357 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.407964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504285 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -170.902 Base-Backbone interact. energy: 3.410 local terms energy: -166.063287 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.813 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: 96 Temperature: 0.950000 Total energy: -605.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416342 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.007 local terms energy: -163.287208 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -599.322794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580625 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.023 local terms energy: -166.315147 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -593.385807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422972 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.002 local terms energy: -153.313811 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -573.838288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151573 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -144.764372 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -577.565814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708608 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.003 local terms energy: -144.876456 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.606 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -515.530147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.530147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467870 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.183 local terms energy: -143.310913 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.839 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -479.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.608107 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -118.673 Base-Backbone interact. energy: 1.091 local terms energy: -135.983423 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -455.147508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962078 (E_RNA) where: Base-Base interactions energy: -341.079 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.357 local terms energy: -128.526109 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 14.815 (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: 96 Temperature: 1.350000 Total energy: -482.682086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.682086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283438 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -131.205 Base-Backbone interact. energy: -1.154 local terms energy: -124.099744 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -615.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.448067 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -168.644964 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.111 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659236 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.001 local terms energy: -154.698022 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -604.117767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.368230 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.003602 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.216 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: 97 Temperature: 1.050000 Total energy: -586.208919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700493 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.060 local terms energy: -154.092315 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -581.382999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701711 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.042 local terms energy: -158.376469 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -571.375829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772594 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.177 local terms energy: -148.142673 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -509.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.031773 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -139.539 Base-Backbone interact. energy: 0.257 local terms energy: -123.156868 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.470 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -512.495635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.587875 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -134.998 Base-Backbone interact. energy: 1.580 local terms energy: -132.671885 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -443.296698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.296698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.082535 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.376 local terms energy: -123.118190 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 17.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -502.687236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110793 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -137.948 Base-Backbone interact. energy: 0.221 local terms energy: -125.456635 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.264729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288788 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.165 local terms energy: -167.207480 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -599.590276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.590276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645567 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -168.758 Base-Backbone interact. energy: 0.614 local terms energy: -160.339854 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344706 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.004 local terms energy: -157.141468 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -594.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036345 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.000 local terms energy: -157.321367 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -593.942434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072124 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -158.684675 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -575.049097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386536 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.003 local terms energy: -150.363803 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -515.048706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558676 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -147.619 Base-Backbone interact. energy: 0.766 local terms energy: -119.703250 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -493.891100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.891100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.510477 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.491 local terms energy: -130.071214 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 5.619 (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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -494.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880599 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -137.364 Base-Backbone interact. energy: 0.509 local terms energy: -135.480264 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -420.796624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884783 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.531 local terms energy: -109.796413 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 15.088 (S_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: 99 Temperature: 0.900000 Total energy: -612.711231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.887566 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.001 local terms energy: -167.475307 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.189 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: 99 Temperature: 0.950000 Total energy: -601.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553911 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.001 local terms energy: -162.163611 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -52.186 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -594.581296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724956 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -157.433687 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -596.492137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665164 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.001 local terms energy: -153.676499 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -590.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971201 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.000 local terms energy: -157.786998 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -582.477023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842006 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -171.468 Base-Backbone interact. energy: -1.191 local terms energy: -153.570789 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -511.322860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463945 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -149.942 Base-Backbone interact. energy: 0.605 local terms energy: -131.938058 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -505.373396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.373396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751456 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.945 local terms energy: -134.666089 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -497.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939419 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.151 local terms energy: -137.732906 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -426.549666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.549666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.135389 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.926 local terms energy: -126.632957 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774819 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -160.120087 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.801 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: 100 Temperature: 0.950000 Total energy: -598.494564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.494564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986571 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.001 local terms energy: -153.313694 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -600.218775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636140 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.041 local terms energy: -157.873265 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -603.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228400 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.122 local terms energy: -165.504029 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -582.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183155 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.008 local terms energy: -151.325386 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -579.543850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756229 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.370485 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -530.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.893918 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.249 local terms energy: -140.453471 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.575 (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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -515.234164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.814830 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -138.087 Base-Backbone interact. energy: 0.086 local terms energy: -134.811063 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -411.856340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.856340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538959 (E_RNA) where: Base-Base interactions energy: -306.731 where: short stacking energy: -124.071 Base-Backbone interact. energy: 1.491 local terms energy: -123.298489 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -472.539699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292793 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -134.393 Base-Backbone interact. energy: -1.044 local terms energy: -117.083866 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673082 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.000 local terms energy: -165.596023 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.531592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.912608 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -169.129589 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356789 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -151.687005 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.633 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: 101 Temperature: 1.050000 Total energy: -592.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737098 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.071 local terms energy: -163.880608 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.661 (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: 101 Temperature: 1.100000 Total energy: -587.199822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378314 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.400613 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -592.550583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626895 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.000 local terms energy: -164.317162 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -531.143660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778841 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -149.561 Base-Backbone interact. energy: 0.785 local terms energy: -137.995471 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -41.816 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -431.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.218281 (E_RNA) where: Base-Base interactions energy: -325.712 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.940 local terms energy: -119.566455 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -495.356870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.356870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071839 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -136.130 Base-Backbone interact. energy: 3.293 local terms energy: -124.523869 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -479.808263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406947 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.465 local terms energy: -125.541123 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -35.486 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: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -606.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859761 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.002 local terms energy: -164.657099 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.896 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.556048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.556048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001299 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -160.255908 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -594.606423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005520 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.001 local terms energy: -155.403813 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.340 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -583.764105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047525 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.013 local terms energy: -149.014622 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -587.291952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597058 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.041 local terms energy: -159.828833 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -50.614 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -586.384402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648037 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.000 local terms energy: -160.675357 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -525.245719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209643 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -145.696 Base-Backbone interact. energy: -1.069 local terms energy: -134.584699 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -431.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.183505 (E_RNA) where: Base-Base interactions energy: -320.940 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.515 local terms energy: -124.727884 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 14.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -484.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.051438 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -133.877 Base-Backbone interact. energy: 4.465 local terms energy: -113.823865 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -500.706272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602670 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -147.013 Base-Backbone interact. energy: 1.432 local terms energy: -123.506826 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.996531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.198812 (E_RNA) where: Base-Base interactions energy: -449.872 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.325994 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.656 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: 103 Temperature: 0.950000 Total energy: -602.944105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030516 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.211 local terms energy: -159.406398 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.870356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056243 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.666529 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -595.271677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567989 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.509499 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -581.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418991 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.487 local terms energy: -147.011480 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -578.926026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134273 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.005 local terms energy: -147.287730 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -535.078385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.308164 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -149.120 Base-Backbone interact. energy: 0.738 local terms energy: -135.292672 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -491.627206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464753 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.218 local terms energy: -121.384228 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -404.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.779854 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.115 local terms energy: -120.956996 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 14.539 (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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -487.862745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.862745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.015189 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -141.451 Base-Backbone interact. energy: 0.891 local terms energy: -129.488597 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960332 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.041 local terms energy: -167.701386 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987664 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.044 local terms energy: -155.111292 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.082 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -600.151760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231897 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -162.135693 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.817 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: 104 Temperature: 1.050000 Total energy: -596.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979422 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.000 local terms energy: -161.813583 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -587.665006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990001 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.004 local terms energy: -160.272591 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -570.674388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097996 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -164.059 Base-Backbone interact. energy: 0.353 local terms energy: -150.967187 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -528.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.920363 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -144.698 Base-Backbone interact. energy: 2.352 local terms energy: -135.974425 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -476.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893381 (E_RNA) where: Base-Base interactions energy: -353.953 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.464 local terms energy: -131.477006 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 9.742 (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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.437205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790104 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -139.492 Base-Backbone interact. energy: 0.242 local terms energy: -133.810067 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -400.426147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.426147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.720280 (E_RNA) where: Base-Base interactions energy: -305.725 where: short stacking energy: -126.707 Base-Backbone interact. energy: -1.079 local terms energy: -111.916347 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 18.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -615.716148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.716148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.825346 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.000 local terms energy: -161.783904 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.005 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: 105 Temperature: 0.950000 Total energy: -611.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570619 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -169.522427 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.707 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -596.750126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885657 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.001 local terms energy: -161.832816 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.091 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -599.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918250 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.313 local terms energy: -163.073048 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -574.321562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121707 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.052 local terms energy: -143.953765 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -574.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324443 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -161.716 Base-Backbone interact. energy: 0.035 local terms energy: -149.762735 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.059 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -530.145588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476999 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -142.072 Base-Backbone interact. energy: 2.065 local terms energy: -142.068360 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.044 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.521194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906871 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.434 local terms energy: -132.835926 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -485.612154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636421 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.460 local terms energy: -130.791157 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -424.861572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.861572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.918160 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.624 local terms energy: -123.200934 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -612.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212376 (E_RNA) where: Base-Base interactions energy: -448.914 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.002 local terms energy: -164.296623 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -602.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738417 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -162.546527 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -597.813979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905534 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -163.738331 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.717 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: 106 Temperature: 1.050000 Total energy: -590.927991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327786 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.513224 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -576.601594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000486 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.090 local terms energy: -151.277295 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.903 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -589.919278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421567 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.216 local terms energy: -159.137096 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -533.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422200 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -146.050 Base-Backbone interact. energy: 0.464 local terms energy: -141.046489 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.457 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -527.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141995 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -139.084 Base-Backbone interact. energy: 1.240 local terms energy: -146.900900 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -513.137153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150867 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -137.938 Base-Backbone interact. energy: 4.494 local terms energy: -141.029281 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -424.534232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058108 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.369 local terms energy: -117.585584 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -606.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974711 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -167.334700 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.177532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290777 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.003 local terms energy: -157.470123 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -51.165 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -600.982416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314747 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.004 local terms energy: -161.140851 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.391 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -577.203133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534822 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -154.323494 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -590.710450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844522 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.002 local terms energy: -158.907457 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -573.848870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.848870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085724 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.041 local terms energy: -148.403243 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -524.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402244 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.497 local terms energy: -139.094826 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.479 (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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -519.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342694 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -138.655 Base-Backbone interact. energy: 0.912 local terms energy: -135.856555 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -478.782611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.678046 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.272 local terms energy: -115.298140 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -415.010794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.010794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.981283 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -120.054 Base-Backbone interact. energy: 4.519 local terms energy: -115.728673 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 10.970 (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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.541394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.541394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.682879 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.270241 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -599.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755293 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.239 local terms energy: -155.523380 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.006 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.354657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375867 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.022 local terms energy: -153.137184 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994436 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -161.386 Base-Backbone interact. energy: 2.656 local terms energy: -150.217433 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -580.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340263 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.013 local terms energy: -154.219359 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -579.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277269 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.413 local terms energy: -156.698699 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.129 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -531.743804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937078 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -137.064 Base-Backbone interact. energy: 4.186 local terms energy: -159.181740 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -522.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457080 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -147.406 Base-Backbone interact. energy: -1.118 local terms energy: -139.553793 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -483.200137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870784 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -129.816 Base-Backbone interact. energy: 0.220 local terms energy: -130.439633 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -407.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.784979 (E_RNA) where: Base-Base interactions energy: -320.136 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.950 local terms energy: -96.698639 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 10.417 (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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -625.186862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.264585 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.002 local terms energy: -170.819448 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.380 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: 109 Temperature: 0.950000 Total energy: -604.272955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805840 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.002 local terms energy: -169.790147 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.551 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.957342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053288 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.006 local terms energy: -155.977448 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -592.375605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778069 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.250 local terms energy: -156.429835 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.783050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235926 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.006 local terms energy: -149.587640 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -578.509859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613853 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.002 local terms energy: -153.270855 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.138 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -513.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.732680 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -143.414 Base-Backbone interact. energy: 1.436 local terms energy: -134.746275 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -516.544926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.544926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401847 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -144.566 Base-Backbone interact. energy: 1.075 local terms energy: -127.768876 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.644 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -509.704952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905039 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.164 local terms energy: -123.628499 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -412.669275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.944669 (E_RNA) where: Base-Base interactions energy: -307.707 where: short stacking energy: -119.302 Base-Backbone interact. energy: -1.415 local terms energy: -118.664328 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.911168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005391 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.001 local terms energy: -169.500723 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -603.480703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685673 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.480154 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.681 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: 110 Temperature: 1.000000 Total energy: -583.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322956 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -158.344959 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359485 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.003 local terms energy: -164.794409 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -583.242086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455455 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.002 local terms energy: -151.430214 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -582.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677068 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.503465 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -523.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609019 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -139.459 Base-Backbone interact. energy: 3.719 local terms energy: -134.905176 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162596 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -146.555 Base-Backbone interact. energy: 12.305 local terms energy: -136.713687 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.817 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -516.472083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342604 (E_RNA) where: Base-Base interactions energy: -376.436 where: short stacking energy: -133.460 Base-Backbone interact. energy: 3.474 local terms energy: -144.380951 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -422.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.979275 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.610 local terms energy: -118.211432 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 14.670 (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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768706 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.289 local terms energy: -158.418433 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.970 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: 111 Temperature: 0.950000 Total energy: -608.135390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.135390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388133 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.082 local terms energy: -168.427961 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.254 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -587.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322743 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.004 local terms energy: -150.257428 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.531 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: 111 Temperature: 1.050000 Total energy: -586.210978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911110 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.025 local terms energy: -155.288592 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -51.157 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -582.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465531 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.461175 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -570.451374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890923 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -151.230894 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -513.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027623 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -140.410 Base-Backbone interact. energy: -1.288 local terms energy: -121.126517 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -520.095431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.442154 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.025 local terms energy: -128.081330 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -508.827445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.827445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894005 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.445 local terms energy: -133.160151 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -42.496 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -419.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187663 (E_RNA) where: Base-Base interactions energy: -316.680 where: short stacking energy: -126.797 Base-Backbone interact. energy: 0.219 local terms energy: -112.456965 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -604.615712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711210 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.158217 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880198 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.292 local terms energy: -154.434668 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.948 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: 112 Temperature: 1.000000 Total energy: -587.066440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311617 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.003 local terms energy: -151.698306 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -590.271928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316661 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.008 local terms energy: -154.023886 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -583.469613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983524 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -159.743673 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -51.498 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -575.238847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431476 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.575 local terms energy: -152.559687 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -515.780005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.780005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150314 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -133.989 Base-Backbone interact. energy: 0.914 local terms energy: -141.010007 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -39.334 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: 112 Temperature: 1.250000 Total energy: -501.150900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335991 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -141.827 Base-Backbone interact. energy: 1.598 local terms energy: -121.539636 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -497.165102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.698871 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -136.013 Base-Backbone interact. energy: 3.232 local terms energy: -127.970840 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.249 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -430.820659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.820659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656836 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.515 local terms energy: -101.715496 where: bonds (distance) C4'-P energy: -4.493 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.754524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.754524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021393 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.363435 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.554 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: 113 Temperature: 0.950000 Total energy: -599.864361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012522 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.273410 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -586.803889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.803889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983430 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.001 local terms energy: -147.308091 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.633 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -587.649189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804221 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -152.410062 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -585.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092757 (E_RNA) where: Base-Base interactions energy: -434.431 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.216 local terms energy: -151.445291 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.506 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -579.636601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211177 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.011 local terms energy: -156.759019 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -520.508296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177082 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -147.494 Base-Backbone interact. energy: -1.155 local terms energy: -111.371697 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.979 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -511.835556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.835556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530069 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.474 local terms energy: -135.756518 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -483.888790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367675 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -122.274 Base-Backbone interact. energy: 0.640 local terms energy: -132.523941 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -34.082 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -438.359324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.359324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.045611 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -124.670 Base-Backbone interact. energy: 1.867 local terms energy: -125.133986 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.239104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339321 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.290 local terms energy: -160.198740 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.133249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234182 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.002 local terms energy: -160.881717 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -583.060363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093278 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.246 local terms energy: -140.885572 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -586.238624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519941 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -148.454024 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -47.296 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -580.110016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451672 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.576 local terms energy: -154.353958 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -570.126708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013986 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.000 local terms energy: -154.911026 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.634 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -518.646550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.646550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.718160 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -141.045 Base-Backbone interact. energy: 1.003 local terms energy: -132.492233 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -37.797 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -505.391324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048731 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -133.539 Base-Backbone interact. energy: -1.548 local terms energy: -129.524534 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -496.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375287 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.217 local terms energy: -129.420852 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -415.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.029139 (E_RNA) where: Base-Base interactions energy: -322.639 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.490 local terms energy: -105.899996 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 13.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.779754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974962 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.000 local terms energy: -157.836415 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639113 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.579 local terms energy: -160.057785 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -600.393612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470691 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -172.496 Base-Backbone interact. energy: 3.083 local terms energy: -161.809606 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.170927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506230 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.003 local terms energy: -160.074102 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -579.604406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732448 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.322 local terms energy: -156.551691 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.233 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -578.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882758 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.010 local terms energy: -151.358337 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -527.761753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.761753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739278 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.584 local terms energy: -147.547679 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -509.972341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.502384 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.145 local terms energy: -131.416730 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.530 (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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -504.586981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027700 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -137.622 Base-Backbone interact. energy: 0.727 local terms energy: -121.642109 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -425.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.638208 (E_RNA) where: Base-Base interactions energy: -313.984 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.849 local terms energy: -125.805666 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.827626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930874 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.009 local terms energy: -169.509286 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.118195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282324 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.417 local terms energy: -160.227389 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.451 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: 116 Temperature: 1.000000 Total energy: -601.051332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283099 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.177230 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -584.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626523 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.122 local terms energy: -156.318442 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -577.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360567 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.002 local terms energy: -160.401751 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.197 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -568.633894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982598 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.000 local terms energy: -142.970988 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -528.585816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356032 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -142.637 Base-Backbone interact. energy: 1.880 local terms energy: -139.057086 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -505.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614921 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -143.863 Base-Backbone interact. energy: -1.111 local terms energy: -118.738042 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -495.511875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.511875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451767 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -142.413 Base-Backbone interact. energy: 0.525 local terms energy: -118.520491 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -39.877 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -403.365641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.365641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.656311 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -108.243 Base-Backbone interact. energy: 1.859 local terms energy: -111.644472 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -604.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.935127 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.003 local terms energy: -165.096888 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -608.272595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338982 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.003 local terms energy: -163.276722 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208216 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.122 local terms energy: -161.740646 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -593.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395726 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.045 local terms energy: -161.786687 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.286 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -587.525506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827940 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.006 local terms energy: -161.584504 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.510 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -579.021637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657567 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.003 local terms energy: -150.834831 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -525.429427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760673 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -141.351 Base-Backbone interact. energy: -0.015 local terms energy: -141.359167 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.453 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: 117 Temperature: 1.250000 Total energy: -505.269717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.269717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617777 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.954 local terms energy: -135.940095 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -495.912052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340387 (E_RNA) where: Base-Base interactions energy: -373.384 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.361 local terms energy: -122.595687 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -408.698452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.070406 (E_RNA) where: Base-Base interactions energy: -309.990 where: short stacking energy: -118.181 Base-Backbone interact. energy: 1.637 local terms energy: -112.716813 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 12.372 (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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085256 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.243 local terms energy: -166.723387 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.487607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525360 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -171.908 Base-Backbone interact. energy: 0.476 local terms energy: -165.703923 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.441761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957485 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.000 local terms energy: -160.273384 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.311292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520872 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.003 local terms energy: -156.705955 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.113 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -587.265554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577772 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.000 local terms energy: -153.098057 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.988 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -578.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917808 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.166 local terms energy: -151.678460 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.619 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124257 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.389 local terms energy: -130.499685 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -39.922 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: 118 Temperature: 1.250000 Total energy: -508.219789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998762 (E_RNA) where: Base-Base interactions energy: -377.309 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.693 local terms energy: -135.396083 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -415.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820792 (E_RNA) where: Base-Base interactions energy: -311.011 where: short stacking energy: -115.063 Base-Backbone interact. energy: 0.553 local terms energy: -120.613027 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -472.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.233631 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.888 local terms energy: -118.740798 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115366 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.001 local terms energy: -168.959462 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.156580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288865 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -161.009514 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010731 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.800307 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.495352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680111 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.314977 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -593.083638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248354 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -153.428466 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -534.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887547 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -142.622 Base-Backbone interact. energy: 3.680 local terms energy: -140.717320 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -573.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016711 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.000 local terms energy: -153.303085 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.271 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -430.595845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.595845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998851 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.179 local terms energy: -116.565217 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -510.567118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.567118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.202569 (E_RNA) where: Base-Base interactions energy: -385.829 where: short stacking energy: -147.247 Base-Backbone interact. energy: 3.406 local terms energy: -129.243694 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -473.255938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.826370 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -124.584 Base-Backbone interact. energy: 4.454 local terms energy: -120.292253 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -36.476 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: 120 Temperature: 0.900000 Total energy: -599.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035614 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.008 local terms energy: -157.813629 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -611.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511221 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.001 local terms energy: -162.906486 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.030 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -601.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519072 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.002 local terms energy: -158.381065 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -579.829168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959530 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.331 local terms energy: -146.497624 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.872748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219165 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -148.521014 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.858 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: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -539.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402577 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.924 local terms energy: -145.335709 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -570.814373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352095 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.005 local terms energy: -150.354634 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.920 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -410.218234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.535090 (E_RNA) where: Base-Base interactions energy: -305.277 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.500 local terms energy: -113.758422 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 9.317 (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: 120 Temperature: 1.300000 Total energy: -516.275996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063397 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.100 local terms energy: -142.752190 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -497.783038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049788 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -138.098 Base-Backbone interact. energy: 7.532 local terms energy: -129.167719 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940469 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.001 local terms energy: -156.604884 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.610066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662484 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.000 local terms energy: -162.101933 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.248 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: 121 Temperature: 1.000000 Total energy: -593.120477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587714 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.000 local terms energy: -158.916465 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -588.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975731 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.001 local terms energy: -154.404530 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -593.063099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.063099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121292 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.004 local terms energy: -159.219659 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -586.593786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813846 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -156.211518 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -533.681688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.681688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.028387 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -153.494 Base-Backbone interact. energy: 0.554 local terms energy: -128.366717 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.406 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: 121 Temperature: 1.250000 Total energy: -520.302398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.302398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.071907 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.611 local terms energy: -140.379866 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.504 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: 121 Temperature: 1.300000 Total energy: -414.977644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.042484 (E_RNA) where: Base-Base interactions energy: -324.098 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.677 local terms energy: -96.345831 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -500.734497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.734497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280459 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -132.627 Base-Backbone interact. energy: 0.114 local terms energy: -124.072007 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263319 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.042 local terms energy: -154.594777 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.494 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -598.575991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.575991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840295 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.000 local terms energy: -157.756942 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.732 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.699720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977776 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.041 local terms energy: -161.469860 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.457 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: 122 Temperature: 1.050000 Total energy: -595.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162119 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.002 local terms energy: -154.579069 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -50.241 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -582.103944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328833 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.001 local terms energy: -148.488161 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -577.358160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766899 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.127 local terms energy: -145.801203 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -536.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861740 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.981 local terms energy: -133.990918 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956844 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.648 local terms energy: -145.659397 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -511.865243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.241771 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.237 local terms energy: -128.182184 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -37.654 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -417.007680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.007680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.920992 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.581 local terms energy: -110.012907 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655976 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.122 local terms energy: -162.526714 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.309469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606303 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.258465 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.630 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.407234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737235 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.001 local terms energy: -159.791419 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.171736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437713 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.156 local terms energy: -156.157967 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -597.547046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920344 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.158715 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -574.709516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759167 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.007 local terms energy: -153.924279 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.139384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597657 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -150.783 Base-Backbone interact. energy: 0.105 local terms energy: -134.947419 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -522.257678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665566 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.982 local terms energy: -126.165290 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -489.414717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.414717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530314 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -126.146 Base-Backbone interact. energy: 0.237 local terms energy: -129.180341 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -394.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132089 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -103.631 Base-Backbone interact. energy: -2.885 local terms energy: -99.885180 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 6.370 (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: 124 Temperature: 0.900000 Total energy: -606.673596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004268 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.136527 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.559 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -603.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638846 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -167.657353 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -598.119020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221695 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.041 local terms energy: -161.860915 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.593 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.432283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751875 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.128 local terms energy: -158.753946 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -583.061374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317710 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.004 local terms energy: -152.562806 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -593.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569233 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.006 local terms energy: -159.345285 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.512731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.512731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110243 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -147.348 Base-Backbone interact. energy: -1.483 local terms energy: -130.813651 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -518.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349972 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -145.377 Base-Backbone interact. energy: 0.797 local terms energy: -131.842754 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -510.874562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.874562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.292407 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -140.175 Base-Backbone interact. energy: 0.007 local terms energy: -135.517384 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 3.418 (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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -394.324378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.603575 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.926 local terms energy: -124.166180 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 13.279 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.778944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174425 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.004 local terms energy: -165.404628 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.542 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: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067263 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.150032 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.762 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -606.119226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202089 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.006 local terms energy: -163.284731 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -49.820 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -597.576887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686623 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.839399 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.385 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -575.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344907 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.304 local terms energy: -141.906211 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -582.462425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912770 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.001 local terms energy: -150.414337 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.636 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: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636706 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -147.791 Base-Backbone interact. energy: 0.263 local terms energy: -129.837821 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -497.681908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.681908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602602 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.231 local terms energy: -110.535020 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -510.591960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430245 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -142.991 Base-Backbone interact. energy: 0.266 local terms energy: -127.739273 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -399.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.805050 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.736 local terms energy: -110.132775 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 13.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.495789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685402 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.003 local terms energy: -169.799469 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -597.689800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047934 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.050 local terms energy: -163.328194 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -608.400680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.400680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459912 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.592190 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.493 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -582.033421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143520 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.002 local terms energy: -152.610274 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.344 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -586.960960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300388 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.007 local terms energy: -151.567231 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -572.723432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958157 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.000 local terms energy: -147.127974 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -515.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.352453 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -148.263 Base-Backbone interact. energy: 3.031 local terms energy: -129.508470 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -500.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343033 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -141.575 Base-Backbone interact. energy: 0.448 local terms energy: -133.799737 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -489.741682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.147134 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.133 local terms energy: -118.650203 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -421.175207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.175207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.234065 (E_RNA) where: Base-Base interactions energy: -307.803 where: short stacking energy: -111.288 Base-Backbone interact. energy: -1.732 local terms energy: -120.658324 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -602.082175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474149 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.005 local terms energy: -160.484425 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -602.406628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827228 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.004 local terms energy: -162.051189 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -594.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582505 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.576 local terms energy: -157.373495 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -605.389573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616453 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.212 local terms energy: -159.152624 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.477 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -588.006101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.006101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283302 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.003 local terms energy: -159.210030 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -584.455590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807749 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -147.803183 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.742813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.359493 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -141.868 Base-Backbone interact. energy: 0.808 local terms energy: -132.428089 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -505.106977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229316 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -144.850 Base-Backbone interact. energy: 0.654 local terms energy: -126.033889 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -478.829430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.615538 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -131.997 Base-Backbone interact. energy: -2.033 local terms energy: -126.360099 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 3.786 (S_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: 127 Temperature: 1.350000 Total energy: -398.086034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.217396 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -109.179 Base-Backbone interact. energy: -2.233 local terms energy: -104.050124 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 13.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -616.905870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.905870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007991 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.001 local terms energy: -168.142929 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798564 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.289 local terms energy: -169.867175 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.615344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968147 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.004 local terms energy: -161.393038 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.608 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -594.795323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231821 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.006 local terms energy: -161.504102 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -578.890440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370590 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.044 local terms energy: -153.205617 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -579.522732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179542 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.009 local terms energy: -151.910451 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.327 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -518.735745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354819 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -135.885 Base-Backbone interact. energy: 3.268 local terms energy: -141.174380 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -509.187494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893482 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -135.221 Base-Backbone interact. energy: 0.888 local terms energy: -137.069322 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -484.572649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.572649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.322933 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -141.880 Base-Backbone interact. energy: 1.826 local terms energy: -118.275458 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -406.143729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.143729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.160060 (E_RNA) where: Base-Base interactions energy: -315.626 where: short stacking energy: -111.936 Base-Backbone interact. energy: -1.492 local terms energy: -101.042489 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -615.338111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.524666 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -166.205778 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -604.114130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.145643 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -177.167 Base-Backbone interact. energy: -0.000 local terms energy: -160.405853 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.053182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263648 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.002 local terms energy: -154.453069 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.275 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -597.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917865 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -164.393305 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.478 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -584.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378732 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.009 local terms energy: -150.720268 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -508.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623490 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -141.983 Base-Backbone interact. energy: 1.854 local terms energy: -130.949716 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -568.153271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489927 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.003 local terms energy: -144.800366 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.599 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -515.296002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442268 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.300 local terms energy: -135.720745 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -495.917861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352043 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -140.078 Base-Backbone interact. energy: 1.484 local terms energy: -127.047858 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -434.633920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.633920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654069 (E_RNA) where: Base-Base interactions energy: -327.947 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.356 local terms energy: -114.062893 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 7.020 (S_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: 130 Temperature: 0.900000 Total energy: -609.886955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.886955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.202943 (E_RNA) where: Base-Base interactions energy: -452.286 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.001 local terms energy: -158.627042 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -606.531031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022921 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.004 local terms energy: -169.711727 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -53.301 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.167703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473018 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.255 local terms energy: -161.759274 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.442617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609493 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.000 local terms energy: -162.359017 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.699 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -588.701147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007542 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.043 local terms energy: -160.314609 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.136414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.136414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.718928 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -145.683 Base-Backbone interact. energy: 0.692 local terms energy: -135.957136 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -564.558775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725236 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.002 local terms energy: -139.916758 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.676 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -506.204005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.204005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.050873 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -134.813 Base-Backbone interact. energy: 2.264 local terms energy: -132.546619 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -485.110584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158174 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -144.091 Base-Backbone interact. energy: 3.935 local terms energy: -118.025147 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -435.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540293 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.811 local terms energy: -119.581623 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -615.122751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.122751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136822 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.002 local terms energy: -164.605211 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.883528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026287 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.002 local terms energy: -155.316750 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.081315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454192 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.000 local terms energy: -166.387188 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -597.745924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963953 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.046 local terms energy: -166.865629 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -591.928481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320891 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.690222 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -569.264472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386228 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.172 local terms energy: -153.869742 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -526.168912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.168912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577714 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -152.209 Base-Backbone interact. energy: 0.120 local terms energy: -124.409734 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -497.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896780 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.170 local terms energy: -118.255140 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.302786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.669963 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -133.031 Base-Backbone interact. energy: 0.206 local terms energy: -135.235057 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -433.236504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.208268 (E_RNA) where: Base-Base interactions energy: -321.153 where: short stacking energy: -120.315 Base-Backbone interact. energy: -1.175 local terms energy: -114.880612 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 3.972 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.914410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004756 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.002 local terms energy: -168.972468 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -610.644518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729107 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.000 local terms energy: -168.197180 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.393 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -605.944896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065519 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.124 local terms energy: -164.434806 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.776 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -598.239101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.322697 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.041 local terms energy: -165.708143 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.311 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.509056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689263 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.279 local terms energy: -153.555570 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -573.607716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843894 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.006 local terms energy: -149.211214 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -522.847976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564556 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -141.379 Base-Backbone interact. energy: 0.690 local terms energy: -134.451506 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -39.829 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -497.852510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303912 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -133.931 Base-Backbone interact. energy: 0.076 local terms energy: -138.673378 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.501778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.233405 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -133.035 Base-Backbone interact. energy: 0.622 local terms energy: -137.894549 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -425.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025108 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -124.245 Base-Backbone interact. energy: 0.176 local terms energy: -110.459062 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 6.200 (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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215269 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.003 local terms energy: -160.666535 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940629 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.523268 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.986 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -599.821972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053072 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.042 local terms energy: -161.341370 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -596.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309956 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -168.961504 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -579.435251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655246 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.283 local terms energy: -159.120936 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.696 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -570.375886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555741 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.042 local terms energy: -140.099564 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -518.288643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577855 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -143.749 Base-Backbone interact. energy: 4.104 local terms energy: -132.217241 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -504.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826106 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.941 local terms energy: -130.460846 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.686178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216028 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.348 local terms energy: -120.257024 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -37.174 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -423.438607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.438607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.093637 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -120.026 Base-Backbone interact. energy: 0.501 local terms energy: -111.046094 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.188813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340394 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.001 local terms energy: -159.364313 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.366 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -611.480503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.480503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495320 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.002 local terms energy: -160.267233 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -600.669438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894792 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.014 local terms energy: -164.243496 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.362144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673540 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -151.540563 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.958 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: 134 Temperature: 1.100000 Total energy: -589.174474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.503205 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.006 local terms energy: -167.525057 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -572.161750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559342 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.633 local terms energy: -150.309475 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.215 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -512.609329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.856916 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -141.006 Base-Backbone interact. energy: 0.551 local terms energy: -127.960303 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.130313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805483 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -138.252 Base-Backbone interact. energy: 1.414 local terms energy: -126.555072 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -496.516251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.516251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.328380 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.497 local terms energy: -126.829775 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -439.873805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.873805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.415139 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -120.488 Base-Backbone interact. energy: -1.569 local terms energy: -112.941965 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.408932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.778941 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.004 local terms energy: -166.307969 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.695712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731711 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.582 local terms energy: -166.906563 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -600.204651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432157 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.003 local terms energy: -172.416681 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.101 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: 135 Temperature: 1.050000 Total energy: -582.312325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.312325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744597 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -153.746545 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -593.832859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990031 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -162.819139 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268128 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.165 local terms energy: -149.403219 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -516.187045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581612 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -141.764 Base-Backbone interact. energy: -2.407 local terms energy: -128.877413 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -536.469440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691360 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -141.749 Base-Backbone interact. energy: 2.897 local terms energy: -147.536434 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -480.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883016 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.081 local terms energy: -125.209419 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.089 (S_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: 135 Temperature: 1.350000 Total energy: -449.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.850391 (E_RNA) where: Base-Base interactions energy: -339.889 where: short stacking energy: -126.584 Base-Backbone interact. energy: 1.024 local terms energy: -115.359248 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -615.744509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045862 (E_RNA) where: Base-Base interactions energy: -444.526 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.009 local terms energy: -171.510712 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -53.117 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -615.191505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.191505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.269007 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.002 local terms energy: -169.946619 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -589.947197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151843 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.000 local terms energy: -162.151941 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -600.037276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296761 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.002 local terms energy: -163.460868 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.592 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -584.686434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878438 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.103043 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.810 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -582.894861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.099975 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.402610 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -530.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390336 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -152.298 Base-Backbone interact. energy: 0.229 local terms energy: -134.797870 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -493.271411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.271411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640770 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -134.534 Base-Backbone interact. energy: 3.577 local terms energy: -123.340016 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -33.865 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -471.123977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665998 (E_RNA) where: Base-Base interactions energy: -351.309 where: short stacking energy: -130.414 Base-Backbone interact. energy: -3.003 local terms energy: -120.419682 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -477.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263552 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -122.560 Base-Backbone interact. energy: 1.691 local terms energy: -137.470638 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.640794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837665 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.002 local terms energy: -164.384422 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -52.856 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -597.646754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901450 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.001 local terms energy: -154.952636 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.206656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467633 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.015 local terms energy: -159.090298 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.261 (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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -597.975692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160683 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.006 local terms energy: -159.273744 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -584.267747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701706 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.123 local terms energy: -160.774439 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -578.181303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421484 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -151.954221 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.147 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -521.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165256 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.148 local terms energy: -123.704519 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -40.223 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -504.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041357 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -141.654 Base-Backbone interact. energy: -1.838 local terms energy: -130.278304 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 3.937 (S_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: 137 Temperature: 1.300000 Total energy: -454.066866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.243265 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -128.000 Base-Backbone interact. energy: -1.510 local terms energy: -109.557806 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -480.571450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.571450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049968 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.798 local terms energy: -115.998796 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -622.526707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.526707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564369 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.122 local terms energy: -174.583027 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -608.344887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.344887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.804119 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.240 local terms energy: -163.714557 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -602.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645019 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.005 local terms energy: -167.028897 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.739 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -592.479643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805739 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.025 local terms energy: -155.223599 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.075 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -576.149731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452828 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -150.296501 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.063 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -585.678200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875706 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.000 local terms energy: -157.657142 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -514.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055961 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -139.957 Base-Backbone interact. energy: -1.973 local terms energy: -139.645697 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -536.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640973 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.222 local terms energy: -137.581825 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.563 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: 138 Temperature: 1.300000 Total energy: -497.400840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.400840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922965 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -128.225 Base-Backbone interact. energy: 3.819 local terms energy: -134.819332 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -453.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000011 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.643 local terms energy: -111.061412 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -614.307340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387401 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.006 local terms energy: -173.370559 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.804514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224212 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.000 local terms energy: -169.194580 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588340 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.043 local terms energy: -155.284330 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981952 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.007 local terms energy: -152.454328 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.212 (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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.185077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626355 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.003 local terms energy: -147.396035 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -577.378913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656844 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.006 local terms energy: -151.530911 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.703 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.382742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305679 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -139.657 Base-Backbone interact. energy: 1.818 local terms energy: -133.532576 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -536.675157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182178 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.419 local terms energy: -130.829989 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -503.926019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.926019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499976 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.078 local terms energy: -116.497400 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069385 (E_RNA) where: Base-Base interactions energy: -368.958 where: short stacking energy: -137.159 Base-Backbone interact. energy: 2.125 local terms energy: -112.236313 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.049207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186577 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.833102 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771122 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.018 local terms energy: -162.571981 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -602.221362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287412 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.122 local terms energy: -160.336520 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -51.623 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: 140 Temperature: 1.050000 Total energy: -595.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697190 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.004 local terms energy: -153.670703 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.114 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: 140 Temperature: 1.100000 Total energy: -587.637402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088303 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -152.014840 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.769 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -583.964246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455160 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -170.719 Base-Backbone interact. energy: -0.123 local terms energy: -154.289589 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -537.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.934148 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -140.277 Base-Backbone interact. energy: 0.319 local terms energy: -143.849361 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -498.446989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.446989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159004 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -142.606 Base-Backbone interact. energy: -1.189 local terms energy: -121.827232 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.947773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.040175 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -136.601 Base-Backbone interact. energy: 2.354 local terms energy: -134.228875 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -448.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.236761 (E_RNA) where: Base-Base interactions energy: -343.676 where: short stacking energy: -125.997 Base-Backbone interact. energy: 1.540 local terms energy: -111.100628 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -606.960015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299533 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.074737 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.723422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907489 (E_RNA) where: Base-Base interactions energy: -439.432 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.041 local terms energy: -159.433758 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.392 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.265332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392737 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.021 local terms energy: -161.405400 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -594.963433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218062 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.002 local terms energy: -157.037979 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -582.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210145 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.002 local terms energy: -147.110275 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -577.597281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015907 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.045 local terms energy: -150.892616 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -536.977908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659905 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.409 local terms energy: -144.406971 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -42.095 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -505.007962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.007962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917706 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.960 local terms energy: -138.123608 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -498.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225085 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.348 local terms energy: -137.131917 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -486.216801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398342 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -136.959 Base-Backbone interact. energy: 0.683 local terms energy: -126.209676 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -611.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772424 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.000 local terms energy: -170.137819 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -593.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869825 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.000 local terms energy: -153.947683 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -605.555267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.555267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799155 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.208145 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -585.968302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.968302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219023 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.003 local terms energy: -155.296168 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -589.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833925 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.282870 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.343 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -577.285402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559173 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.003 local terms energy: -158.416959 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.274 (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: 142 Temperature: 1.200000 Total energy: -520.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108350 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -153.947 Base-Backbone interact. energy: 0.901 local terms energy: -132.683433 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -523.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526084 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -147.820 Base-Backbone interact. energy: 3.517 local terms energy: -138.304771 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.980 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -493.570659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738530 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.451 local terms energy: -124.928039 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -498.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158690 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -135.245 Base-Backbone interact. energy: 3.066 local terms energy: -132.495899 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -615.828475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.828475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.179349 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -166.957142 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302947 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.598 local terms energy: -161.299709 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.342597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365543 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.003 local terms energy: -164.149103 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.043 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.608801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994671 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.184974 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.637 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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -584.342689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531526 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -154.072503 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.946 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -577.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666766 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.006 local terms energy: -143.692819 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -517.258889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.258889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847723 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.642 local terms energy: -126.820753 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -516.935455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.935455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301234 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.288 local terms energy: -127.857081 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -504.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300546 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -143.286 Base-Backbone interact. energy: -1.097 local terms energy: -137.605679 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -492.467210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817747 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.492 local terms energy: -116.198176 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.762331 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.001 local terms energy: -169.595687 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.738 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.977641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272638 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.855985 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.443 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: 144 Temperature: 1.000000 Total energy: -600.490549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763471 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.190501 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.726931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926490 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.006 local terms energy: -159.610150 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.740676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122222 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.011 local terms energy: -155.441801 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.348 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -577.274497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.376309 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.132 local terms energy: -150.610253 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -518.513272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365506 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.142 local terms energy: -128.091561 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -523.362667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799140 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.519 local terms energy: -131.952857 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.198 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -515.591044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.591044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370858 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.692 local terms energy: -118.528392 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -504.334764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842018 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.119 local terms energy: -123.705900 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500101 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.012 local terms energy: -164.078004 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.237 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -595.906258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060531 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.000 local terms energy: -152.662532 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701933 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -158.124931 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -590.030267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325350 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.002 local terms energy: -147.717826 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.968802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338714 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.291 local terms energy: -166.310897 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -582.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725011 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.015 local terms energy: -153.366460 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -512.989881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.989881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.656575 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -139.646 Base-Backbone interact. energy: 3.857 local terms energy: -137.999221 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -513.764312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430656 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.597 local terms energy: -128.190614 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -42.415 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -495.987456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045884 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -120.170 Base-Backbone interact. energy: 1.498 local terms energy: -137.036344 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -492.079504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166234 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -140.653 Base-Backbone interact. energy: -1.633 local terms energy: -122.418057 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -610.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706287 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -164.684876 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -598.545015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649234 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.002 local terms energy: -151.397795 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.634 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.901843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059952 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.643461 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -597.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885873 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.008 local terms energy: -172.579675 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.994 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -580.259967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444048 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.686726 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.853 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: 146 Temperature: 1.150000 Total energy: -582.093510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380178 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.003 local terms energy: -153.528524 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -51.762 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -518.436219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.634893 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.576 local terms energy: -137.717837 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -499.641977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.641977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058367 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -137.596 Base-Backbone interact. energy: 0.839 local terms energy: -134.354194 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -500.499453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.152375 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.323 local terms energy: -108.838878 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -506.868330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352572 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -141.201 Base-Backbone interact. energy: 1.809 local terms energy: -129.417327 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.484 (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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.367126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645529 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -164.720380 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.446431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569994 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.002 local terms energy: -164.952181 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.856 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: 147 Temperature: 1.000000 Total energy: -595.575875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749765 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.122 local terms energy: -160.300486 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.913 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: 147 Temperature: 1.050000 Total energy: -600.415545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530593 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.002 local terms energy: -159.633638 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.769 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -589.463844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809599 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.292945 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.182 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -538.975936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570747 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.391 local terms energy: -144.514818 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -37.364 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -581.492030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768324 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.002 local terms energy: -149.799009 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.398 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -518.352644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780377 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -139.392 Base-Backbone interact. energy: 2.237 local terms energy: -144.247758 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -514.333191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660642 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -145.742 Base-Backbone interact. energy: -1.408 local terms energy: -125.567116 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -502.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032644 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -135.867 Base-Backbone interact. energy: 0.763 local terms energy: -131.115113 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.378 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -614.767845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.208888 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.383194 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.474 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.958696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243297 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.003 local terms energy: -163.324613 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.185 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -602.711280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128174 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.010 local terms energy: -161.475179 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -588.600991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781663 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.002 local terms energy: -149.205118 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.685 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.527486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929853 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.000 local terms energy: -157.309035 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -539.927878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240576 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -148.636 Base-Backbone interact. energy: 0.210 local terms energy: -145.450452 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -572.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919425 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -160.736381 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -505.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.636083 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.837 local terms energy: -134.521543 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -523.137629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.137629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008751 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -143.808 Base-Backbone interact. energy: 2.310 local terms energy: -139.224496 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -511.200299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.740450 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.543 local terms energy: -127.071209 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -42.450 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -620.911108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.911108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.029635 (E_RNA) where: Base-Base interactions energy: -451.961 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.001 local terms energy: -169.067769 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.823 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.665930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735778 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.113 local terms energy: -156.335315 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.922 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.100247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228557 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.000 local terms energy: -157.420872 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -590.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225052 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.082 local terms energy: -155.157446 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -569.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497859 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.005 local terms energy: -150.662887 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191423 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.412 local terms energy: -144.534444 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.687188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550177 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -137.832 Base-Backbone interact. energy: 2.668 local terms energy: -145.939188 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -40.542 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -529.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433800 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -144.225 Base-Backbone interact. energy: 1.811 local terms energy: -140.441905 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -39.064 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: 149 Temperature: 1.300000 Total energy: -501.399434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500780 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.188 local terms energy: -132.060108 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.097 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -539.699587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.440227 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -150.883 Base-Backbone interact. energy: -1.027 local terms energy: -138.678107 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.827250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.827250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077716 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.002 local terms energy: -169.105068 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.266 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: 150 Temperature: 0.950000 Total energy: -602.507123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549181 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.001 local terms energy: -172.998712 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -598.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389463 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -157.162770 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.654 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.500540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536189 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.000 local terms energy: -160.324594 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.514477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702790 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.002 local terms energy: -156.120129 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.188 (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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -565.465667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779254 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.001 local terms energy: -136.205787 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -531.255523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724623 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.202 local terms energy: -134.646895 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.089 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -503.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462871 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -125.596 Base-Backbone interact. energy: 0.940 local terms energy: -127.941590 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.037 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -538.294390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.643874 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.274 local terms energy: -138.715874 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -491.222092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419989 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.609 local terms energy: -127.821389 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218440 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.005 local terms energy: -167.622156 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -601.055762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193640 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -168.393 Base-Backbone interact. energy: 1.156 local terms energy: -169.691801 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -52.497 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: 151 Temperature: 1.000000 Total energy: -597.484030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.484030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652302 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.002 local terms energy: -151.505913 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.185 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.273507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775463 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.002 local terms energy: -154.787481 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -575.394305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469393 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.021 local terms energy: -155.309884 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -571.498826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603296 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.557 local terms energy: -146.870380 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378216 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -153.739 Base-Backbone interact. energy: 7.642 local terms energy: -134.074114 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -40.967 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -549.100346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318150 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.775 local terms energy: -134.839531 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -517.215369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341057 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.714 local terms energy: -142.490655 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -40.341 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -486.828122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.828122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.915363 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -139.949 Base-Backbone interact. energy: 0.918 local terms energy: -123.900696 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.896189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005742 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.005 local terms energy: -163.876743 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.609134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854249 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.001 local terms energy: -165.867225 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -594.916572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163510 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.000 local terms energy: -151.590871 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.347 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: 152 Temperature: 1.050000 Total energy: -590.126685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516978 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.003 local terms energy: -158.498855 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -582.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970979 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -147.967685 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -573.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604995 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.003 local terms energy: -140.841196 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -559.428951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711165 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.674 local terms energy: -142.248138 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.856 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -511.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680138 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.525 local terms energy: -129.863003 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -477.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219952 (E_RNA) where: Base-Base interactions energy: -356.996 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.432 local terms energy: -123.792217 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -498.392235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.392235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.502614 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.914 local terms energy: -127.149140 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.422 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: 153 Temperature: 0.900000 Total energy: -612.359659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.612129 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.165 local terms energy: -174.334999 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.254783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488898 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.350203 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -602.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961651 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.910310 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -593.776090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161796 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -170.871640 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -50.187 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: 153 Temperature: 1.100000 Total energy: -582.065879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508382 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.381104 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.084 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -564.093898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429579 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.577 local terms energy: -148.732264 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -545.730817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.730817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876868 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.870 local terms energy: -134.471545 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -491.259599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.259599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627170 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.499 local terms energy: -121.546312 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.747509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048620 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -145.029 Base-Backbone interact. energy: 0.455 local terms energy: -119.080716 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -486.084226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.916080 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -136.375 Base-Backbone interact. energy: 2.324 local terms energy: -110.684759 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -36.340 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -615.357373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.414789 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.003 local terms energy: -169.947116 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -608.048323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230283 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.175011 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.772 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697455 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.000 local terms energy: -158.009615 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -596.480816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598491 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.239 local terms energy: -160.788253 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.804683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973570 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.005 local terms energy: -141.926446 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -589.685665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976616 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.244 local terms energy: -160.067978 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -548.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799269 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.460 local terms energy: -139.942022 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.069 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619100 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -139.129 Base-Backbone interact. energy: 2.657 local terms energy: -148.607820 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -499.653137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.653137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193319 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.308 local terms energy: -116.870185 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -472.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748736 (E_RNA) where: Base-Base interactions energy: -350.552 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.258 local terms energy: -125.938719 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 3.903 (S_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: 155 Temperature: 0.900000 Total energy: -610.164548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.164548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438132 (E_RNA) where: Base-Base interactions energy: -446.456 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.042 local terms energy: -163.940081 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.362 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.024552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319177 (E_RNA) where: Base-Base interactions energy: -446.796 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.003 local terms energy: -159.520383 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -591.210704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464176 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.239 local terms energy: -155.699763 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -565.879978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115579 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -157.119 Base-Backbone interact. energy: 0.381 local terms energy: -147.834559 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534479 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.002 local terms energy: -146.955338 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.556 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: 155 Temperature: 1.150000 Total energy: -551.350921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804971 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.479 local terms energy: -140.206230 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -576.727829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871937 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.003 local terms energy: -142.661158 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -517.994195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878832 (E_RNA) where: Base-Base interactions energy: -387.762 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.058 local terms energy: -131.059476 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -486.265970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.265970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.446938 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.504 local terms energy: -121.348077 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -480.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110887 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.223 local terms energy: -113.371854 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.586447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.586447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709988 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.122 local terms energy: -166.155504 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -600.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340888 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.165 local terms energy: -160.615117 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.094 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: 156 Temperature: 1.000000 Total energy: -599.198775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347602 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.003 local terms energy: -171.121097 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.605 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.932313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244090 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.179 local terms energy: -148.803017 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -590.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618410 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.000 local terms energy: -150.236282 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -50.943 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: 156 Temperature: 1.150000 Total energy: -556.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.400500 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.701 local terms energy: -152.196012 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -577.742951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981469 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -155.987942 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.580 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -534.723452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188831 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -146.256 Base-Backbone interact. energy: 0.150 local terms energy: -137.937273 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -476.328555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.427586 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.401 local terms energy: -116.831726 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -495.345468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228761 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -137.574 Base-Backbone interact. energy: 0.201 local terms energy: -131.026102 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -615.143778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.143778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354368 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.083 local terms energy: -174.208325 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -609.548763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568116 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.247934 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -604.869016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085598 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -158.843974 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.934 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -581.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751403 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.239 local terms energy: -152.085367 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -577.829656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389555 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.480026 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -580.779935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309705 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.010 local terms energy: -165.627284 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.037 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -545.087575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904948 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.393 local terms energy: -149.293442 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -519.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.999247 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -141.514 Base-Backbone interact. energy: 1.583 local terms energy: -135.181542 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -495.520391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.520391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174939 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -138.708 Base-Backbone interact. energy: 0.569 local terms energy: -131.866150 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -501.594767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.644009 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -134.393 Base-Backbone interact. energy: 0.819 local terms energy: -128.520773 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.649166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651964 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.002 local terms energy: -165.675126 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.600415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705928 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -172.559 Base-Backbone interact. energy: 0.313 local terms energy: -160.579559 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.454 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -588.144862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576081 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.005 local terms energy: -153.693615 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -598.058397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106205 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.000 local terms energy: -168.945065 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.065285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762570 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.013 local terms energy: -153.116485 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -568.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299079 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.023 local terms energy: -143.725551 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -552.448689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737021 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.594 local terms energy: -141.469663 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -529.115872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.115872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345140 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.011 local terms energy: -126.622185 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -40.280 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -499.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554571 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -136.802 Base-Backbone interact. energy: 0.815 local terms energy: -137.138376 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 4.949 (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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -498.249900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.249900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.210926 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -131.158 Base-Backbone interact. energy: -1.097 local terms energy: -137.395925 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -614.091984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.091984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514507 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.122 local terms energy: -167.465634 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.423 (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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.150014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273199 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.046 local terms energy: -153.633583 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.012363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215231 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.745 local terms energy: -156.840085 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.853043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078627 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.001 local terms energy: -154.423695 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.929066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155792 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.001 local terms energy: -149.576493 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -548.446461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749578 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.051 local terms energy: -146.654793 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.654168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029681 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.007 local terms energy: -149.481242 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -529.567424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.567424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480070 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -152.702 Base-Backbone interact. energy: 0.528 local terms energy: -130.639652 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -499.262851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.262851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.592757 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.751 local terms energy: -127.451012 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -38.546 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -484.536166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.536166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033982 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -133.640 Base-Backbone interact. energy: 1.046 local terms energy: -128.359549 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -618.508711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.508711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.643531 (E_RNA) where: Base-Base interactions energy: -451.378 where: short stacking energy: -173.730 Base-Backbone interact. energy: 0.462 local terms energy: -167.728488 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.645 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.354700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502749 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.000 local terms energy: -154.005613 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -598.685033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013591 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.002 local terms energy: -160.823413 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.955 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -590.728701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171315 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.002 local terms energy: -162.343775 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -51.386 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -584.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070062 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.002 local terms energy: -154.407457 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -46.602 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -557.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645495 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.047 local terms energy: -148.343174 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -575.967251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481684 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.169 local terms energy: -146.949923 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -535.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.881761 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -154.708 Base-Backbone interact. energy: 0.173 local terms energy: -128.655156 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -502.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.824032 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.624 local terms energy: -122.978454 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -481.634160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.081329 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -133.230 Base-Backbone interact. energy: 4.499 local terms energy: -118.671941 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.428 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.288264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634711 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.002 local terms energy: -166.205961 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -595.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301878 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.000 local terms energy: -163.325426 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.861678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.063076 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.365 local terms energy: -154.769221 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.037 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.843046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259677 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.414 local terms energy: -156.683196 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.908 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -580.422027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688852 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.003 local terms energy: -152.814760 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -552.764636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887075 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.039 local terms energy: -135.307453 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -571.850752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196304 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.059 local terms energy: -153.161199 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.020 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -522.063140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.063140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018139 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -155.012 Base-Backbone interact. energy: 2.347 local terms energy: -119.990826 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -534.587274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.412206 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -150.097 Base-Backbone interact. energy: 1.891 local terms energy: -136.712430 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.725704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289845 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -137.905 Base-Backbone interact. energy: 2.652 local terms energy: -132.057989 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -610.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002041 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.000 local terms energy: -167.547480 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.292668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440667 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -164.288 Base-Backbone interact. energy: 0.233 local terms energy: -166.367612 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.085 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: 162 Temperature: 1.000000 Total energy: -604.809215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418646 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.290 local terms energy: -170.761804 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -592.992029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059290 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.003 local terms energy: -162.604693 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -53.127 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -568.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520069 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.122 local terms energy: -156.215281 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.018 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -582.934498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414556 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.045 local terms energy: -153.079388 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -567.724362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104984 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.002 local terms energy: -149.477389 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.679 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -502.010683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.557485 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -132.132 Base-Backbone interact. energy: 2.322 local terms energy: -131.659714 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -520.350092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.735526 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -142.375 Base-Backbone interact. energy: 3.688 local terms energy: -132.701742 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.394 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -524.178877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314439 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.155 local terms energy: -141.528847 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -42.985 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.956900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160458 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.001 local terms energy: -170.496418 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.883 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -609.928883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181797 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.000 local terms energy: -168.094772 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -597.905467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.334788 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.122 local terms energy: -158.255594 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.013 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -607.386370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.386370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768866 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.000 local terms energy: -163.179084 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -573.073707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318604 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.803 local terms energy: -150.075281 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.869 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -575.723958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899562 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.003 local terms energy: -151.586224 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.255 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -579.708870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933685 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -144.358523 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.339 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: 163 Temperature: 1.250000 Total energy: -493.915299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.915299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494553 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -131.549 Base-Backbone interact. energy: 0.432 local terms energy: -135.252157 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.735 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -502.771970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.146743 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -142.584 Base-Backbone interact. energy: 0.470 local terms energy: -116.456545 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -516.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.988597 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -156.674 Base-Backbone interact. energy: 1.070 local terms energy: -122.018293 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -609.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639657 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.000 local terms energy: -160.591337 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.514 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.966525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067530 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.001 local terms energy: -160.728014 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -591.767750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274320 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.000 local terms energy: -163.154788 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -47.832 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -582.441747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059697 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.006 local terms energy: -160.596872 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -46.335 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -580.035968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327099 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.002 local terms energy: -155.010555 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -562.667863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964030 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.062 local terms energy: -138.770149 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -575.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547506 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.799218 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.118 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -518.299175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472915 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -148.753 Base-Backbone interact. energy: 0.619 local terms energy: -134.428618 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -521.727419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.727419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.238458 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.424 local terms energy: -143.644052 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -490.119004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.861831 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -144.973 Base-Backbone interact. energy: 1.264 local terms energy: -116.855703 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -9.257 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -614.237788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.237788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378526 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.002 local terms energy: -169.654795 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.141 (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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.914799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208445 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -166.164499 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -595.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642073 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.918247 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049954 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -165.674264 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.616980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877921 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.002 local terms energy: -146.003675 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.095 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -587.335270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536404 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.000 local terms energy: -154.350054 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -560.659221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832137 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.134 local terms energy: -149.687016 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -531.409243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399116 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.024 local terms energy: -131.429429 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -41.491 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -508.877612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180484 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -144.808 Base-Backbone interact. energy: 2.599 local terms energy: -134.481637 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -487.637947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680542 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.753 local terms energy: -139.485757 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.524770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.524770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608371 (E_RNA) where: Base-Base interactions energy: -447.874 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.001 local terms energy: -163.736254 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -613.189841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330207 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.000 local terms energy: -169.826503 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.762 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: 166 Temperature: 1.000000 Total energy: -601.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.343274 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.245 local terms energy: -167.628860 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.449 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: 166 Temperature: 1.050000 Total energy: -587.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206804 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.005 local terms energy: -161.109443 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -592.838007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002480 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.394 local terms energy: -162.913007 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -51.457 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -573.930405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049739 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.239 local terms energy: -153.573221 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -556.411795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720204 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -146.270810 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -536.887984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179484 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.057 local terms energy: -131.875244 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -43.209 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -516.732712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695195 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.328 local terms energy: -126.963877 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -37.437 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: 166 Temperature: 1.350000 Total energy: -507.053103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562127 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -141.938 Base-Backbone interact. energy: -0.688 local terms energy: -119.513799 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -35.412 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: 167 Temperature: 0.900000 Total energy: -618.882681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.882681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355150 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.001 local terms energy: -170.275688 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -607.781999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.781999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951903 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.000 local terms energy: -170.264909 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.285 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: 167 Temperature: 1.000000 Total energy: -601.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.384236 (E_RNA) where: Base-Base interactions energy: -445.663 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.043 local terms energy: -155.677666 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -594.736066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087582 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.989408 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -589.781636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947032 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.292 local terms energy: -161.281593 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -560.658552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864542 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.008 local terms energy: -135.442444 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.433 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -570.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128830 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -149.478918 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.838 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -543.691522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.469158 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -158.244 Base-Backbone interact. energy: 0.927 local terms energy: -143.042844 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -42.123 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -497.252839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.252839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.438776 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.823 local terms energy: -125.421885 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -501.096078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.096078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.197337 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -144.693 Base-Backbone interact. energy: 1.082 local terms energy: -125.681791 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.373 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -607.854766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529359 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.002 local terms energy: -160.253282 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -606.955894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094648 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.001 local terms energy: -162.082971 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.930 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -607.426990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875579 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.003 local terms energy: -165.970397 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.213 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -590.377914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596497 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.046 local terms energy: -155.410892 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.410994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782469 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.125 local terms energy: -149.342381 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.323 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -574.460287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878624 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.002 local terms energy: -154.317725 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -571.259529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505475 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.232699 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.638 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -529.754178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.331900 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.044 local terms energy: -127.969162 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -515.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.834730 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.498 local terms energy: -139.034129 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -491.821615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408404 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -140.749 Base-Backbone interact. energy: 2.098 local terms energy: -124.319516 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -610.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303641 (E_RNA) where: Base-Base interactions energy: -453.814 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.000 local terms energy: -157.019385 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -602.349411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594264 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.847372 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496882 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.164 local terms energy: -154.540473 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.766 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -597.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348740 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.002 local terms energy: -164.275242 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -584.865612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960118 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.010 local terms energy: -154.055380 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.543532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428259 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.216 local terms energy: -161.432199 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -568.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832972 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.579 local terms energy: -144.558134 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.253 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -505.161256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.522907 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -134.730 Base-Backbone interact. energy: -1.019 local terms energy: -135.269616 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -521.620382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.620382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358464 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -146.503 Base-Backbone interact. energy: 0.033 local terms energy: -125.711896 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -488.930361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596592 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.330 local terms energy: -119.510090 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.509 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.920926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.221154 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.299 local terms energy: -169.288244 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.358150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513494 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -174.945 Base-Backbone interact. energy: -0.004 local terms energy: -152.807892 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -50.360 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: 170 Temperature: 1.000000 Total energy: -598.888882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039926 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.576 local terms energy: -163.883593 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -589.647901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889662 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.051615 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.112250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789191 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.687413 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -578.596455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331776 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.012 local terms energy: -154.951746 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.277895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484843 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.129 local terms energy: -143.993456 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.329 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -518.924801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205079 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -145.629 Base-Backbone interact. energy: 2.516 local terms energy: -131.138256 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -531.887944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.887944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177761 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -144.493 Base-Backbone interact. energy: 0.315 local terms energy: -146.807958 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -483.224947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.224947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651941 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.242 local terms energy: -119.990535 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.510423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683630 (E_RNA) where: Base-Base interactions energy: -449.189 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.002 local terms energy: -162.492858 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.552898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674407 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.001 local terms energy: -165.905119 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.172 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -593.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845999 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -172.544 Base-Backbone interact. energy: 0.877 local terms energy: -153.258922 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.777076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823656 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.000 local terms energy: -154.867810 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -579.141531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685779 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.529 local terms energy: -145.834378 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -50.173 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -587.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373134 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.000 local terms energy: -154.340955 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.402 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -555.678313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.678313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421194 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.007 local terms energy: -137.380189 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -556.155155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830644 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.001 local terms energy: -139.047284 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -507.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317325 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -137.160 Base-Backbone interact. energy: -1.187 local terms energy: -146.141648 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -484.303322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.284087 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -129.560 Base-Backbone interact. energy: 0.248 local terms energy: -131.528299 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.420887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493453 (E_RNA) where: Base-Base interactions energy: -442.450 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.238 local terms energy: -166.805090 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829614 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.741972 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.679 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.981024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909466 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.292 local terms energy: -156.665760 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.928 (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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.329929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907730 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.001 local terms energy: -147.798925 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.486406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.486406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673517 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.238 local terms energy: -160.242930 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -571.961353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335780 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.002 local terms energy: -149.032440 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.241 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -564.868981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239823 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -140.988386 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -555.024669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690706 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.284 local terms energy: -140.123151 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -50.991 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -490.632334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.632334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123937 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -134.285 Base-Backbone interact. energy: 7.967 local terms energy: -122.368809 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -478.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.113326 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.885 local terms energy: -130.701847 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.025300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.025300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296096 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.001 local terms energy: -166.750121 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832208 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.004 local terms energy: -159.271783 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -604.335416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467877 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.239 local terms energy: -163.677049 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -593.385548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653890 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -158.867138 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -576.489689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.489689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272467 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.009 local terms energy: -153.445903 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.809 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -569.599216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854326 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.002 local terms energy: -152.706106 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.641 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -574.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658375 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.049 local terms energy: -158.987101 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.848 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -565.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.999933 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.003 local terms energy: -150.198561 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -513.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204816 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -138.751 Base-Backbone interact. energy: -1.217 local terms energy: -144.541357 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -499.581454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.581454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196985 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.207 local terms energy: -128.426877 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.778 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.032496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297041 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.003 local terms energy: -159.444141 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.380 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -604.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.043390 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.041 local terms energy: -166.534730 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -605.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752927 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -168.870 Base-Backbone interact. energy: 0.758 local terms energy: -170.627408 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -51.432 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: 174 Temperature: 1.050000 Total energy: -586.408320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637884 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.003 local terms energy: -157.415846 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.954 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.181468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328354 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.577 local terms energy: -156.203812 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -580.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411470 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -151.809244 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -560.646730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757679 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.003 local terms energy: -141.945971 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -555.797879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055035 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.240 local terms energy: -142.030624 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -497.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246111 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -138.870 Base-Backbone interact. energy: 4.880 local terms energy: -135.489012 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -525.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919653 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -145.542 Base-Backbone interact. energy: 0.125 local terms energy: -129.043475 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414210 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.000 local terms energy: -168.396613 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -611.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.849632 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -169.413983 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -48.825 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -602.428415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601104 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.295 local terms energy: -164.631856 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.174519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406133 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.041 local terms energy: -162.377293 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -583.466311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349876 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.088301 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.075963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583890 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.004 local terms energy: -161.399706 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -582.328630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680235 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.054223 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -500.945226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.658400 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -141.709 Base-Backbone interact. energy: 0.375 local terms energy: -120.054606 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -552.197905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.904226 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -146.419590 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -470.275246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420714 (E_RNA) where: Base-Base interactions energy: -345.475 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.160 local terms energy: -126.786167 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.759 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.064513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180689 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.001 local terms energy: -170.369520 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.351 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.268224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.268224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425172 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.061 local terms energy: -164.356380 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -590.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602351 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.125 local terms energy: -159.696657 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.430 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457265 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.003 local terms energy: -160.324634 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.754 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.235367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647100 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -148.047801 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -578.947845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330377 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.023 local terms energy: -149.993458 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -48.855 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -520.683987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809817 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -145.769 Base-Backbone interact. energy: 0.928 local terms energy: -135.532870 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -559.927900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397277 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.002 local terms energy: -157.768846 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.519 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -549.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106357 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.004 local terms energy: -137.418308 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -476.515018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.794581 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.171 local terms energy: -123.136292 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.050059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273763 (E_RNA) where: Base-Base interactions energy: -449.228 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.001 local terms energy: -156.096184 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441369 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.042 local terms energy: -153.457408 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.432 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -606.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528847 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.003 local terms energy: -166.337084 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -586.547332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717206 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.287251 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -578.635723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951604 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.317 local terms energy: -155.055887 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -581.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250424 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.007 local terms energy: -151.914439 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.802 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -519.237004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795683 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.852 local terms energy: -130.762227 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -550.577429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.824182 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -161.205 Base-Backbone interact. energy: 0.034 local terms energy: -129.759058 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -557.828130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096895 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.002 local terms energy: -142.030893 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -498.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.913040 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.136 local terms energy: -127.738071 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -37.028 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -618.741804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.741804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843975 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.001 local terms energy: -171.059795 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.939778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112892 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.003 local terms energy: -158.576854 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.226 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.710519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044131 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.281 local terms energy: -159.643582 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.359 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.716736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.081393 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.246 local terms energy: -162.204128 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.962016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252940 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.065 local terms energy: -164.896500 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.382 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.637011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000786 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.316828 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.356 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -552.966505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.298529 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.002 local terms energy: -144.380697 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.228 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -515.680339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333476 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -137.309 Base-Backbone interact. energy: 1.081 local terms energy: -138.114718 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -548.986378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313379 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.202 local terms energy: -143.962087 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -490.746817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402579 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -138.043 Base-Backbone interact. energy: 2.527 local terms energy: -120.925171 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.374938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735386 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.000 local terms energy: -164.154831 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -599.043097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237242 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.547155 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -592.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559207 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.000 local terms energy: -155.257586 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -599.488302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153079 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.873075 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -578.110991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875533 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.002 local terms energy: -156.815789 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889504 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.098111 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -552.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163596 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.008 local terms energy: -146.580457 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -558.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324047 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.609 local terms energy: -138.434021 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -486.711415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.711415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632527 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -124.516 Base-Backbone interact. energy: -1.273 local terms energy: -130.655522 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -492.493600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.493600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646951 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.421 local terms energy: -125.114338 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -607.501530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657783 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.209077 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -607.728574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007162 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.003 local terms energy: -169.206216 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -594.168153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582491 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -158.219403 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -590.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051018 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.002 local terms energy: -153.618702 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.447 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -589.558489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677094 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.008 local terms energy: -157.504415 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.031 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -580.122993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923377 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.002 local terms energy: -156.738835 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.792 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -564.579452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884076 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.002 local terms energy: -147.842058 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.952 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -557.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422271 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.003 local terms energy: -135.724370 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -501.598952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252293 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.439 local terms energy: -139.297535 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -500.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892855 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.251 local terms energy: -135.326243 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.585300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703880 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.000 local terms energy: -171.097388 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801687 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.205847 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.610 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -595.558475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014608 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.009 local terms energy: -159.959728 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -607.504883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908669 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.002 local terms energy: -159.490881 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -594.922833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174167 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -162.060838 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.445288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492461 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.292 local terms energy: -153.739819 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.162 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -581.815180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141975 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.041 local terms energy: -152.253824 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -558.764420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156736 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.007 local terms energy: -145.437619 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -493.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593639 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -132.121 Base-Backbone interact. energy: 4.359 local terms energy: -121.547296 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -493.767343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289765 (E_RNA) where: Base-Base interactions energy: -372.647 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.578 local terms energy: -123.064424 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -41.671 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -604.424146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582781 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.000 local terms energy: -160.276047 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.174778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348828 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.005 local terms energy: -157.375786 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.959 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: 182 Temperature: 1.000000 Total energy: -592.627777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948613 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.122 local terms energy: -159.639301 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082118 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.735700 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -52.249 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -577.068293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523236 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.012 local terms energy: -157.877202 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.850 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.719438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071415 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.000 local terms energy: -157.797060 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -563.458388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915833 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.000 local terms energy: -153.952451 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -566.645507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766578 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.012 local terms energy: -146.511167 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -503.540033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.517057 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -139.512 Base-Backbone interact. energy: 1.068 local terms energy: -133.225472 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -472.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.055277 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -130.227 Base-Backbone interact. energy: 1.271 local terms energy: -122.704845 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.137759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522561 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.211 local terms energy: -170.820558 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.829369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317179 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -166.227 Base-Backbone interact. energy: 0.338 local terms energy: -169.048189 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.121 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059309 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.002 local terms energy: -164.321351 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -591.671395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.936023 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -156.332825 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -588.281631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539038 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.002 local terms energy: -151.123083 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.863 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.316200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630360 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.001 local terms energy: -134.460030 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -572.724041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980413 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.002 local terms energy: -148.775721 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -565.554904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.554904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985649 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.002 local terms energy: -149.145563 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.048 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -505.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520889 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.045 local terms energy: -125.904689 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -474.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533426 (E_RNA) where: Base-Base interactions energy: -362.145 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.379 local terms energy: -114.009328 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.889773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.889773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184109 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.008 local terms energy: -168.446957 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109654 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.006 local terms energy: -157.240663 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.853 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.519118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758041 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.002 local terms energy: -154.369006 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.148 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.314088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418686 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.002 local terms energy: -157.939385 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -563.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417973 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.002 local terms energy: -145.934578 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -51.194 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -579.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203638 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.005 local terms energy: -158.891900 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -560.684097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145760 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.030 local terms energy: -148.440880 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -47.468 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -567.707141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284498 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.046 local terms energy: -149.882221 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -505.464281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.464281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.259178 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.833 local terms energy: -126.878585 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -470.121259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.318059 (E_RNA) where: Base-Base interactions energy: -348.731 where: short stacking energy: -118.710 Base-Backbone interact. energy: 1.012 local terms energy: -123.675529 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -617.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.725441 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.002 local terms energy: -173.873213 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.966055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558799 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -181.720 Base-Backbone interact. energy: -0.042 local terms energy: -157.927169 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.939 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991827 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.001 local terms energy: -161.626305 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -575.452505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730542 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.008 local terms energy: -147.371433 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.620 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -570.940618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530082 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.358 local terms energy: -148.186585 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -580.390694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764259 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.004 local terms energy: -164.614921 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.374 (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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -565.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232748 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.489 local terms energy: -136.911502 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -561.920019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150643 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.002 local terms energy: -148.989250 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.050 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -510.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.887903 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -132.324 Base-Backbone interact. energy: 0.974 local terms energy: -135.936656 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -461.712317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.712317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062932 (E_RNA) where: Base-Base interactions energy: -341.937 where: short stacking energy: -129.540 Base-Backbone interact. energy: 0.574 local terms energy: -124.343470 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.293037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.293037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546821 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.001 local terms energy: -166.701357 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.390712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692390 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.438673 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.080 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.344480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516766 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -153.099691 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.967514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240888 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.000 local terms energy: -155.298251 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -577.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296293 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -163.464 Base-Backbone interact. energy: 0.503 local terms energy: -148.170206 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.142 (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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.047975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594990 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.002 local terms energy: -148.686630 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -574.335843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577443 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -149.036817 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -566.603992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097961 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.029 local terms energy: -147.914629 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -50.798 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -503.970971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.970971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.760651 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -132.703 Base-Backbone interact. energy: 0.818 local terms energy: -139.917323 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -452.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651677 (E_RNA) where: Base-Base interactions energy: -339.965 where: short stacking energy: -127.793 Base-Backbone interact. energy: 2.543 local terms energy: -121.053606 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.867588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.966806 (E_RNA) where: Base-Base interactions energy: -448.677 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.001 local terms energy: -162.289494 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.111493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434979 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.000 local terms energy: -168.334923 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -592.246720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428533 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.005 local terms energy: -156.233371 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.785 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.869861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155300 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.025 local terms energy: -159.168133 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.354504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524773 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.002 local terms energy: -146.656268 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.810 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -579.096731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450375 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.004 local terms energy: -151.376659 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -570.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206920 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -159.562407 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -560.701035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249407 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.004 local terms energy: -150.297160 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.088 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -501.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992981 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -142.594 Base-Backbone interact. energy: 4.834 local terms energy: -124.624037 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.726 (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: 187 Temperature: 1.350000 Total energy: -465.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186715 (E_RNA) where: Base-Base interactions energy: -348.460 where: short stacking energy: -133.283 Base-Backbone interact. energy: 0.420 local terms energy: -128.353681 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -612.044646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.315824 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.000 local terms energy: -169.543081 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214445 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.125 local terms energy: -169.400115 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -594.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795847 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.006 local terms energy: -154.194441 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -580.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807892 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.004 local terms energy: -147.961808 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.428 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -570.732945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989119 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.015 local terms energy: -143.814140 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -580.534750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120900 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.002 local terms energy: -159.161409 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.631 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -575.937467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074941 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.002 local terms energy: -154.519026 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.357587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704862 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.001 local terms energy: -148.697213 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -487.828950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.828950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.945003 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -138.062 Base-Backbone interact. energy: 2.116 local terms energy: -127.044839 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -479.715675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802777 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.003 local terms energy: -125.138488 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -607.585565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694515 (E_RNA) where: Base-Base interactions energy: -444.623 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.000 local terms energy: -163.071317 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.009805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104351 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.019 local terms energy: -161.000609 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -598.291612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598153 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.005 local terms energy: -159.405811 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.825 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -594.698019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145289 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.000 local terms energy: -156.165985 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.580 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.854064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106081 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.003 local terms energy: -148.407728 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -580.477734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695524 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.340 local terms energy: -156.741154 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -570.127331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594946 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.003 local terms energy: -159.418898 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -509.901030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.310159 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.188 local terms energy: -126.687048 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -554.215379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330911 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.004 local terms energy: -139.628021 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -474.004031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.620120 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.021 local terms energy: -122.724207 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 11.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -615.900920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078508 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.003 local terms energy: -170.271413 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.650 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -599.401874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641547 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.002 local terms energy: -160.465845 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.363 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -598.277384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393855 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.125 local terms energy: -161.513973 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.013640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403245 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -148.365341 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -595.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365245 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.004 local terms energy: -160.714955 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -580.903268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235821 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.462 local terms energy: -144.920808 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -523.436294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.436294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.311915 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.497 local terms energy: -125.503534 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.876 (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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -558.941316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023902 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -156.286 Base-Backbone interact. energy: 0.452 local terms energy: -140.570767 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -558.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671506 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.004 local terms energy: -139.591468 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -47.519 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: 190 Temperature: 1.350000 Total energy: -471.790177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.790177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.999421 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.005 local terms energy: -122.935012 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.933 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389317 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.006 local terms energy: -172.218050 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.841 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324919 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.002 local terms energy: -162.081618 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -596.199164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322610 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.011 local terms energy: -153.503711 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -51.054 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.577725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883980 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.005231 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.298 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.327649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010103 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.123 local terms energy: -162.908747 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.962 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -582.982619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094829 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.008 local terms energy: -149.406198 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -532.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621158 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -147.756 Base-Backbone interact. energy: -1.245 local terms energy: -141.018281 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -566.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359790 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -149.461228 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -556.298163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450565 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.023 local terms energy: -136.455184 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -500.579038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785972 (E_RNA) where: Base-Base interactions energy: -368.085 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.612 local terms energy: -140.089130 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.274 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.171051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396549 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.241 local terms energy: -166.086507 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.044 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: 192 Temperature: 0.950000 Total energy: -604.712953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.012338 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -165.271157 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.316840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520973 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.042 local terms energy: -162.462768 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726314 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.008 local terms energy: -159.730478 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.202 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -581.622303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868980 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.002 local terms energy: -160.446524 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.437309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709145 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.290 local terms energy: -153.719153 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.272 (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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -571.319488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672150 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.245 local terms energy: -141.039611 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.641 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -526.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.541486 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -147.211 Base-Backbone interact. energy: 0.288 local terms energy: -133.573108 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.042 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -563.339834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516374 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -135.518563 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -490.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440917 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.505 local terms energy: -137.336151 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -605.607267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759456 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.001 local terms energy: -164.685054 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.548 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -611.807593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868895 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.002 local terms energy: -172.153296 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173798 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -169.472409 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.682919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080543 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.013 local terms energy: -166.710090 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.360240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.639791 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.290 local terms energy: -161.260084 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.388 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -569.532794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847948 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.336 local terms energy: -157.775281 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -575.456098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.796484 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -151.452601 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -577.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344675 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.010 local terms energy: -150.778879 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -510.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180604 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -147.815 Base-Backbone interact. energy: 1.272 local terms energy: -126.827902 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.547 (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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -493.631565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.331252 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.077 local terms energy: -134.429078 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.864565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.864565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957772 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.001 local terms energy: -172.770121 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.381 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: 194 Temperature: 0.950000 Total energy: -603.077932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.077932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511812 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.110 local terms energy: -159.125961 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -49.575 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.441865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706836 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.240 local terms energy: -149.889601 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.454 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -595.329950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345546 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.003 local terms energy: -160.576367 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865529 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.002 local terms energy: -153.033051 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -50.113 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -586.182618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379507 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.017 local terms energy: -159.634332 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.639 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -574.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467286 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.002 local terms energy: -144.194615 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.808 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -562.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239200 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -161.972 Base-Backbone interact. energy: 0.215 local terms energy: -140.405277 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -500.521062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759250 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.063 local terms energy: -135.396455 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -493.580091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156196 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -135.997 Base-Backbone interact. energy: 2.452 local terms energy: -132.755530 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.438328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649020 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -168.296873 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.456589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567252 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.002 local terms energy: -162.060798 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902258 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.006 local terms energy: -166.900570 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614947 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.004 local terms energy: -156.081174 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416638 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.365729 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.464 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295717 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.246 local terms energy: -155.427867 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.845 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.649836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868629 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.001 local terms energy: -147.635897 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -570.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270860 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.022 local terms energy: -148.922550 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.888760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448878 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.017 local terms energy: -138.871753 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 7.560 (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: 195 Temperature: 1.350000 Total energy: -514.494276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804527 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -151.067 Base-Backbone interact. energy: 1.171 local terms energy: -140.066093 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.561804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889139 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.122 local terms energy: -166.143546 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -600.744976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905166 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.002 local terms energy: -160.715658 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.628049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973021 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.241 local terms energy: -160.632537 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583718 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.123 local terms energy: -163.490817 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -586.267976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645986 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.042 local terms energy: -152.032752 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -573.168134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413919 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.004 local terms energy: -146.688165 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -565.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465262 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.000 local terms energy: -147.999911 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.504224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765400 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -144.464118 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.050 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -511.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950485 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.168 local terms energy: -134.153339 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -486.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884715 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.006 local terms energy: -113.994303 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.711004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874995 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.000 local terms energy: -168.189559 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.618083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848725 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.002 local terms energy: -164.651804 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -595.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023756 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.047 local terms energy: -162.128088 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.053 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: 197 Temperature: 1.050000 Total energy: -597.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728215 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.239 local terms energy: -157.521740 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.011514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322992 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.004 local terms energy: -154.578176 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -586.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053746 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.123 local terms energy: -152.594071 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -570.498564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883058 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -140.747340 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -555.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.959300 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.007 local terms energy: -143.495403 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -497.519825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429400 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.871 local terms energy: -129.291918 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -484.708798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263565 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -146.035 Base-Backbone interact. energy: 0.768 local terms energy: -126.607240 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 15.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.863592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.865832 (E_RNA) where: Base-Base interactions energy: -450.234 where: short stacking energy: -174.955 Base-Backbone interact. energy: 1.220 local terms energy: -155.851601 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -602.664530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390102 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.238823 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -598.369980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562948 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.157 local terms energy: -151.439057 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -589.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710339 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.493344 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -588.566633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029582 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.010 local terms energy: -157.307770 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -583.520942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940657 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.006 local terms energy: -160.653840 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.770 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: 198 Temperature: 1.200000 Total energy: -573.495467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958718 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.001 local terms energy: -152.166535 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -561.742063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124531 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -139.737001 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -522.314495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806338 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -143.528 Base-Backbone interact. energy: 2.356 local terms energy: -129.695333 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -487.986500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150083 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.069 local terms energy: -136.177901 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 21.164 (S_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: 199 Temperature: 0.900000 Total energy: -610.090300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343469 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.218 local terms energy: -164.537269 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.331 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.634770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.835898 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.002 local terms energy: -167.311567 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -602.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377759 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.009 local terms energy: -162.479955 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.169240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384312 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.003 local terms energy: -152.941453 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.574 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.724383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846534 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.000 local terms energy: -157.559219 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -578.605358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187990 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.074 local terms energy: -153.615402 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -576.576059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015799 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.213809 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -557.133267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300065 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.014 local terms energy: -135.587855 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -512.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432899 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.764 local terms energy: -131.191422 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.505 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -486.247767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.247767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876985 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.096 local terms energy: -132.557185 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 12.629 (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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.079342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509348 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.253753 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -601.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764669 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.000 local terms energy: -165.686571 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.860 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -592.501214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793775 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.017 local terms energy: -164.405426 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -585.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868866 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -156.713156 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -584.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789623 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.044 local terms energy: -154.230333 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.164 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -591.171173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626008 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.997208 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.086 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -570.760036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200895 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.001 local terms energy: -147.890704 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.595 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.341335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584477 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.044 local terms energy: -140.651049 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -488.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875272 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.356 local terms energy: -142.719413 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 22.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -490.438886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954718 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -136.878 Base-Backbone interact. energy: 0.507 local terms energy: -127.174502 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.432527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602419 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -161.618637 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -609.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858135 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.002 local terms energy: -166.883354 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -52.185 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.480701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.480701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890468 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.122 local terms energy: -165.168326 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -581.791297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056924 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.000 local terms energy: -158.090204 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.780 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056496 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.001 local terms energy: -146.265598 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -578.810734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054570 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.019 local terms energy: -147.378248 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -572.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230962 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.873493 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -568.928326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204387 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.003 local terms energy: -149.528929 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -492.459883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.057696 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.974 local terms energy: -134.782624 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 13.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -484.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158762 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -134.145 Base-Backbone interact. energy: 0.301 local terms energy: -127.524651 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -38.238 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.450957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.450957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.514940 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.001 local terms energy: -166.337954 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -608.169343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447445 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.001 local terms energy: -164.595624 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.177946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.177946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391492 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -169.605282 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -589.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748383 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.906779 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.629 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.604560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879452 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.007 local terms energy: -155.654985 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -584.811509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697876 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.552252 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -566.233920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377556 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.003 local terms energy: -148.681898 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -564.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210557 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.003 local terms energy: -155.118398 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.673 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: 202 Temperature: 1.300000 Total energy: -474.116437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.116437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.514081 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.273 local terms energy: -133.801177 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 13.398 (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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -503.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.597911 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -138.236 Base-Backbone interact. energy: -1.050 local terms energy: -131.415754 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.282398 (E_RNA) where: Base-Base interactions energy: -446.867 where: short stacking energy: -178.192 Base-Backbone interact. energy: -0.045 local terms energy: -165.370390 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.118 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: 203 Temperature: 0.950000 Total energy: -603.533478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660261 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.002 local terms energy: -162.536203 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -600.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638602 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.854750 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.457348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592458 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.007 local terms energy: -149.382689 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.023521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398792 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.007 local terms energy: -150.206210 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -572.866905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083287 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.094217 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.643 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -564.364059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948764 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.004 local terms energy: -147.010951 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.788 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -569.601507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035983 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.042 local terms energy: -137.229780 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -502.957798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.957798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.286044 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.089 local terms energy: -134.644678 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -494.941025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.090033 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -142.428 Base-Backbone interact. energy: 2.002 local terms energy: -133.004954 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 5.149 (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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -608.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.168462 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.074 local terms energy: -163.016357 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -52.143 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -605.257507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437386 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.293 local terms energy: -164.508922 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.687 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -603.175568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353451 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.000 local terms energy: -171.109581 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.361 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.374591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600417 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.009 local terms energy: -153.462195 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -566.318328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961593 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.001 local terms energy: -152.462421 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -574.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272361 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.938523 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.153 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -590.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537999 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.002 local terms energy: -162.356965 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -542.396714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031360 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.586 local terms energy: -132.657111 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -501.511347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.511347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803180 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -134.267 Base-Backbone interact. energy: 1.852 local terms energy: -124.099396 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -496.144105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.144105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916941 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.252 local terms energy: -134.849062 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 15.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.546535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.546535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.611437 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.002 local terms energy: -165.121335 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.572166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833019 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.994040 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.714687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056207 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.173 local terms energy: -161.662810 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.323 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -571.822472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226672 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.002 local terms energy: -145.886079 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -586.453423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801867 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.047 local terms energy: -148.712737 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -581.208065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751751 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.002 local terms energy: -156.499648 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -566.638547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755422 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.002 local terms energy: -140.672988 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -550.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900926 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.001 local terms energy: -143.258044 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -499.091163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994546 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -135.077 Base-Backbone interact. energy: 0.730 local terms energy: -140.588698 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -477.398493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309462 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.014 local terms energy: -127.190253 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 11.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.139866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203846 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.796330 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -605.792382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124641 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.174 local terms energy: -161.011371 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -587.059154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216482 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -152.301004 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.400 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: 206 Temperature: 1.050000 Total energy: -577.840296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938598 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -141.410644 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.907047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212273 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.002 local terms energy: -150.534091 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.621 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -583.699006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922554 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.002 local terms energy: -154.147249 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.312 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: 206 Temperature: 1.200000 Total energy: -558.959832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580610 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.000 local terms energy: -142.622867 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.908 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -561.708829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965898 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.001 local terms energy: -145.247487 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -489.714045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429803 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.167 local terms energy: -137.416940 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -483.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905583 (E_RNA) where: Base-Base interactions energy: -353.307 where: short stacking energy: -133.170 Base-Backbone interact. energy: 0.389 local terms energy: -132.987414 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -619.123539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.574067 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.238 local terms energy: -175.896602 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -51.653 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.906933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.906933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202391 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -170.129296 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -589.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048271 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.042 local terms energy: -152.605561 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.315 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -585.925061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107262 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -148.801043 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.502 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: 207 Temperature: 1.100000 Total energy: -574.943922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181420 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.002 local terms energy: -141.808251 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.964 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.818366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358946 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.002 local terms energy: -150.365759 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.938 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -580.553173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883930 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.053 local terms energy: -156.568452 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -565.009900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337283 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.001 local terms energy: -145.597591 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.988 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -492.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449600 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.136 local terms energy: -137.689436 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -497.022939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.060350 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.072 local terms energy: -149.653357 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.997 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.293080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.601373 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.761299 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.198733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335865 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.675056 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.688330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972988 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.406887 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -583.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982352 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.200422 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.895084 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.042 local terms energy: -148.781088 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -567.687997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984003 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.013 local terms energy: -138.409373 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -567.240041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673498 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.243 local terms energy: -149.588551 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -561.308271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665086 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.000 local terms energy: -147.739899 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717129 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -135.922 Base-Backbone interact. energy: -2.387 local terms energy: -125.812372 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -480.425918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.425918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880772 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.092 local terms energy: -127.539915 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -608.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.107499 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.750602 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.462 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.451747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.850382 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.004 local terms energy: -157.538440 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803772 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.003 local terms energy: -165.800734 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.330805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570578 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.003 local terms energy: -154.624685 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301021 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.157 local terms energy: -149.115474 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -590.612043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625499 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -152.851112 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.669440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258160 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.004 local terms energy: -142.037046 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.816 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -563.516856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099317 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -157.963 Base-Backbone interact. energy: 0.634 local terms energy: -144.334732 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.810 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -512.258521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.258521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486023 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.657 local terms energy: -118.427099 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -479.323791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.323791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308375 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -141.125 Base-Backbone interact. energy: 0.098 local terms energy: -123.331258 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 11.985 (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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.805933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.805933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973509 (E_RNA) where: Base-Base interactions energy: -445.950 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.001 local terms energy: -165.022364 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.943160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429165 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.000 local terms energy: -164.822894 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.113 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885712 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.005 local terms energy: -158.783186 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.679 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: 210 Temperature: 1.050000 Total energy: -590.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137498 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.002 local terms energy: -160.137782 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -583.981602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192524 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.000 local terms energy: -155.063447 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.912 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771780 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.025 local terms energy: -150.492656 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -563.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054116 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.042 local terms energy: -147.550774 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -561.699163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918398 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.001 local terms energy: -148.880574 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -51.279 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -480.340773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522235 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.690 local terms energy: -109.517952 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -482.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.197141 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.018 local terms energy: -127.362084 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 13.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -615.809425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.809425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.959078 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.002 local terms energy: -163.314910 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.995 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: 211 Temperature: 0.950000 Total energy: -601.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088340 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.001 local terms energy: -162.170589 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.243 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -594.775675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980581 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.003 local terms energy: -164.541320 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -592.533671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590612 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -152.469241 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.138 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: 211 Temperature: 1.100000 Total energy: -578.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471767 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.007 local terms energy: -151.126195 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.292 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -577.414001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716565 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.006 local terms energy: -147.729402 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.149 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -570.450548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.652380 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.018 local terms energy: -150.785367 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -568.070123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388600 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -144.832787 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -493.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741503 (E_RNA) where: Base-Base interactions energy: -367.832 where: short stacking energy: -130.879 Base-Backbone interact. energy: -1.361 local terms energy: -124.548543 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -469.910986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.910986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798525 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.179 local terms energy: -117.075122 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 11.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -613.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349804 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.003 local terms energy: -171.283007 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -53.372 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317254 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.746599 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521643 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.002 local terms energy: -161.899334 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -605.118641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346847 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.000 local terms energy: -170.131670 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.644 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -587.087261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375354 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.575 local terms energy: -154.902229 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.402 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -577.442215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.442215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631600 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.293 local terms energy: -144.918385 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -577.514541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718539 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.002 local terms energy: -162.502931 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -566.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199878 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -146.274225 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -494.276581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.276581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.097137 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -130.234 Base-Backbone interact. energy: 3.362 local terms energy: -131.753473 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -38.648 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -453.626691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.626691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.502292 (E_RNA) where: Base-Base interactions energy: -345.827 where: short stacking energy: -126.183 Base-Backbone interact. energy: 0.834 local terms energy: -124.509288 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 15.876 (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: 213 Temperature: 0.900000 Total energy: -610.603652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.925828 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.001 local terms energy: -167.948486 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.271269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618763 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.124 local terms energy: -159.045856 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -602.491327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.491327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633942 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.006 local terms energy: -169.400124 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015840 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.008 local terms energy: -151.517974 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -586.811573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985968 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.002 local terms energy: -143.806464 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -571.668678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013728 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.047 local terms energy: -152.593693 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.315 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: 213 Temperature: 1.200000 Total energy: -579.432791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794129 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.137 local terms energy: -148.795633 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.297 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: 213 Temperature: 1.250000 Total energy: -568.714914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230060 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.069 local terms energy: -152.346330 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -517.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.027312 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -140.531 Base-Backbone interact. energy: -2.459 local terms energy: -125.940887 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -432.389515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.389515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106485 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.184 local terms energy: -129.510561 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -616.306633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.306633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.373628 (E_RNA) where: Base-Base interactions energy: -453.338 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.003 local terms energy: -163.032299 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -52.428 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033221 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.005 local terms energy: -162.541075 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -590.401871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594290 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.001 local terms energy: -157.707726 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.621128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939899 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.243 local terms energy: -154.447325 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -593.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529228 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -175.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.062724 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.330 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.435311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.435311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884130 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.027 local terms energy: -153.731484 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.232 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -570.231720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464212 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.001 local terms energy: -144.235972 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.882 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: 214 Temperature: 1.250000 Total energy: -571.265064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573927 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.631 local terms energy: -151.305916 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -463.590422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.601479 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.241 local terms energy: -138.514620 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -486.525561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206233 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -133.356 Base-Backbone interact. energy: 1.224 local terms energy: -122.485096 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -611.015154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.015154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228049 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -170.004577 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.720078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063244 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.002 local terms energy: -163.226989 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -602.652048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720199 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -164.559790 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -586.649421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899389 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.299 local terms energy: -158.041572 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891498 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.008 local terms energy: -160.530325 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -561.196639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623046 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.003 local terms energy: -144.504900 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -567.495580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732112 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.018 local terms energy: -139.940052 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.002 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -555.398944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790810 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.002 local terms energy: -138.113962 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -472.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610121 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.131 local terms energy: -140.179727 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 15.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -487.270348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.163897 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.108 local terms energy: -123.402683 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -616.021582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.362566 (E_RNA) where: Base-Base interactions energy: -446.724 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.001 local terms energy: -170.968926 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898366 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.042 local terms energy: -166.401194 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.533 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: 216 Temperature: 1.000000 Total energy: -583.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832095 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.100 local terms energy: -152.804307 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -591.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213153 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.002 local terms energy: -165.581254 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -51.087 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -569.961577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275360 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.152 local terms energy: -139.245045 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.081 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -574.314119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361471 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.071 local terms energy: -151.529623 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.373263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158746 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.004 local terms energy: -149.101980 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -561.300944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520425 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.047 local terms energy: -133.195079 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -48.504 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -502.070926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410084 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -134.414 Base-Backbone interact. energy: -1.650 local terms energy: -132.250407 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -460.078808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.078808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056506 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.273 local terms energy: -131.928948 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 15.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -618.745584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.898215 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.042 local terms energy: -170.966536 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -605.002140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202542 (E_RNA) where: Base-Base interactions energy: -450.845 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.356431 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -52.803 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.952237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216521 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.002 local terms energy: -157.714922 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.706444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.987754 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.165 local terms energy: -163.936632 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.739 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -568.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.168088 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.025 local terms energy: -137.707976 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.821 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -571.051015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.234552 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -164.573 Base-Backbone interact. energy: 0.812 local terms energy: -151.506501 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -557.595050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082743 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.005 local terms energy: -139.983376 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -557.322611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.322611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698992 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.021 local terms energy: -149.338297 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -49.340 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -506.574073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.574073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742371 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -134.321 Base-Backbone interact. energy: 1.112 local terms energy: -137.237207 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -445.960735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.960735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883623 (E_RNA) where: Base-Base interactions energy: -338.271 where: short stacking energy: -134.074 Base-Backbone interact. energy: 2.328 local terms energy: -130.940290 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 20.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -615.216309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.331199 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.004 local terms energy: -172.554185 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -606.370819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678543 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.127 local terms energy: -164.857178 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -601.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442881 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.002 local terms energy: -165.686992 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -585.244504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507928 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.280 local terms energy: -148.648089 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -585.976075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184572 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.002 local terms energy: -147.546082 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.121 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -567.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780830 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.005 local terms energy: -152.430779 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.984 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -559.855885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471391 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.003 local terms energy: -149.754871 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -573.469670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945291 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.726761 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -504.775021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.775021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.103468 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -133.864 Base-Backbone interact. energy: 0.957 local terms energy: -129.801119 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -464.558633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.558633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051593 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.684 local terms energy: -127.450278 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -612.190434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.190434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.269001 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -166.514894 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.628 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.436771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611645 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.003 local terms energy: -161.324873 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -596.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462140 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.044 local terms energy: -162.715866 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -595.532849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667313 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.582 local terms energy: -161.940844 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029548 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.001 local terms energy: -151.704238 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -569.855661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152429 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.003 local terms energy: -147.177414 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -46.372 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -578.204877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352914 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.004 local terms energy: -150.783723 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -562.210879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.210879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773877 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.002 local terms energy: -144.939305 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -51.303 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -503.053115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146672 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -131.443 Base-Backbone interact. energy: 2.407 local terms energy: -132.812269 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -36.883 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -476.039310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878924 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.005 local terms energy: -132.575760 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 11.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -613.452924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.526426 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.041 local terms energy: -170.894030 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.186 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: 220 Temperature: 0.950000 Total energy: -599.090490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402698 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.004 local terms energy: -167.907024 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -602.501316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753252 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.239 local terms energy: -160.842814 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -579.925537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271663 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.001 local terms energy: -158.843766 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.302 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.590665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086324 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -166.129 Base-Backbone interact. energy: 0.209 local terms energy: -156.831511 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.306383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794271 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.885884 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -568.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907354 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.006 local terms energy: -145.120602 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.217 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -563.618028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068370 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.004 local terms energy: -150.176165 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -479.985663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577362 (E_RNA) where: Base-Base interactions energy: -356.176 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.075 local terms energy: -138.326328 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 14.592 (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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -493.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271693 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -133.537 Base-Backbone interact. energy: 1.250 local terms energy: -131.562555 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.804236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.175515 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.228288 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.147965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462908 (E_RNA) where: Base-Base interactions energy: -444.580 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.160894 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.780563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100260 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.124 local terms energy: -150.062594 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -593.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884203 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.001 local terms energy: -166.640057 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -52.329 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288349 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.013 local terms energy: -152.895984 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.840 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -577.318007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607097 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.240 local terms energy: -145.127574 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -50.340 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -568.887249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332180 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.007 local terms energy: -144.156172 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -564.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074202 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -135.835820 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -46.992 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: 221 Temperature: 1.300000 Total energy: -476.558903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047493 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.004 local terms energy: -128.293179 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -489.204077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.204077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316408 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -131.103 Base-Backbone interact. energy: 0.293 local terms energy: -134.175887 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -33.904 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.449316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728916 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.003 local terms energy: -162.778102 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.346 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359853 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.002 local terms energy: -164.683570 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -591.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902177 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.007 local terms energy: -153.084797 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -599.545604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655920 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.001 local terms energy: -160.383236 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -584.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565237 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.002 local terms energy: -160.277254 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.938 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -571.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474889 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.001 local terms energy: -153.649375 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.610 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: 222 Temperature: 1.200000 Total energy: -568.150485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.808587 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.003 local terms energy: -139.526014 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -565.882226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053986 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.454 local terms energy: -141.637455 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -491.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601277 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.232 local terms energy: -135.297482 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -35.971 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -470.655571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909244 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -135.890 Base-Backbone interact. energy: -1.186 local terms energy: -123.446793 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.499963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640394 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.282 local terms energy: -158.894144 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.395435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537823 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.116625 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200528 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.382347 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.758466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988501 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.001 local terms energy: -154.540988 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -46.849 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -595.363880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392604 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.001 local terms energy: -150.616693 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.525 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -587.468134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835875 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.000 local terms energy: -156.662372 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -561.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454188 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.360 local terms energy: -145.453414 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.236 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: 223 Temperature: 1.250000 Total energy: -494.672500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507772 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -134.301 Base-Backbone interact. energy: 7.531 local terms energy: -120.067422 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -562.852090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910129 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.005 local terms energy: -149.289538 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.242 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -461.844504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449625 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.116 local terms energy: -124.988205 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 10.605 (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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.890505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240878 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.149 local terms energy: -165.751039 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518620 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -160.926597 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.869686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174410 (E_RNA) where: Base-Base interactions energy: -445.109 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.006 local terms energy: -152.700424 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -596.312899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527416 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.000 local terms energy: -154.851143 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -586.024122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282025 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.001 local terms energy: -148.575261 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -590.302677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435203 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.123 local terms energy: -159.849813 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -577.394448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593686 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.001 local terms energy: -150.824924 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -527.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795321 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -144.330 Base-Backbone interact. energy: 3.123 local terms energy: -137.516208 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -566.999728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388563 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -157.831 Base-Backbone interact. energy: -1.093 local terms energy: -141.011888 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -463.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562132 (E_RNA) where: Base-Base interactions energy: -341.443 where: short stacking energy: -123.225 Base-Backbone interact. energy: 0.234 local terms energy: -134.353648 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.141205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365349 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.587 local terms energy: -166.205607 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.224 (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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.229102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537069 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.002 local terms energy: -146.452484 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347133 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.000 local terms energy: -155.048259 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -50.717 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.041802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514067 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.576 local terms energy: -161.310208 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.563 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: 225 Temperature: 1.100000 Total energy: -587.859472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102754 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.280 local terms energy: -153.511244 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -585.916255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068680 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.001 local terms energy: -152.853930 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.661 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -557.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480461 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.003 local terms energy: -133.586269 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -565.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968930 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.129 local terms energy: -146.985516 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -494.585967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536058 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -138.685 Base-Backbone interact. energy: 0.622 local terms energy: -125.374646 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -446.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.387561 (E_RNA) where: Base-Base interactions energy: -334.293 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.077 local terms energy: -121.017650 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 9.214 (S_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: 226 Temperature: 0.900000 Total energy: -602.247594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954378 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.007 local terms energy: -161.502134 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -608.778212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904135 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.572526 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -602.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076974 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.413 local terms energy: -161.530666 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.221 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361131 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.002 local terms energy: -157.522030 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068351 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -169.756 Base-Backbone interact. energy: 1.314 local terms energy: -155.077803 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.653 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -581.170343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756318 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.043 local terms energy: -154.125086 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.082899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398130 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.122 local terms energy: -145.911544 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -562.377873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.488297 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.160 local terms energy: -142.100503 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -459.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612741 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.026 local terms energy: -120.894841 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -481.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.618311 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -137.018 Base-Backbone interact. energy: -1.211 local terms energy: -116.337544 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.919 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -597.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735854 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.002 local terms energy: -161.952403 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -608.000354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244403 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.003 local terms energy: -163.709428 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.522572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018253 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.003 local terms energy: -160.607926 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.369981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.369981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655613 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.644681 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -575.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642762 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.001 local terms energy: -149.978551 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -585.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107146 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.164 local terms energy: -160.381152 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -574.523408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567163 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.090 local terms energy: -151.754534 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -51.268 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -582.596369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875451 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.000 local terms energy: -153.052561 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.901 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -459.892228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.892228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267110 (E_RNA) where: Base-Base interactions energy: -351.643 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.268 local terms energy: -121.356097 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 13.375 (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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -502.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.568296 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.498 local terms energy: -121.009145 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -35.541 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -614.167484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.167484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167484 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.001 local terms energy: -166.562826 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150158 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -170.569 Base-Backbone interact. energy: 1.459 local terms energy: -156.588273 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -599.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326162 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.255204 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -591.735643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180974 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.007 local terms energy: -160.095292 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.356 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.471890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742375 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.005 local terms energy: -156.558642 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.559 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -571.395192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838410 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.002 local terms energy: -149.959095 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -562.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931297 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.805 local terms energy: -138.301817 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -47.164 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.232731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613757 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.002 local terms energy: -149.146388 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.356 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -503.254925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927616 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -127.664 Base-Backbone interact. energy: 3.151 local terms energy: -140.247952 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -452.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.035910 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -127.957 Base-Backbone interact. energy: 0.133 local terms energy: -128.297087 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 14.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.043780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134887 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.478085 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -602.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099951 (E_RNA) where: Base-Base interactions energy: -444.366 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.002 local terms energy: -158.731750 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.961 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.772788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966808 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.021 local terms energy: -162.886675 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -598.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298416 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.002 local terms energy: -159.955749 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -52.018 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -583.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123685 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.003 local terms energy: -148.387908 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.406 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -580.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398209 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.165 local terms energy: -143.346035 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -568.623949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972832 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.047490 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.418 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: 229 Temperature: 1.250000 Total energy: -565.907159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089670 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -142.625807 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -503.874177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348558 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.772 local terms energy: -129.344130 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -457.816528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.816528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.374923 (E_RNA) where: Base-Base interactions energy: -341.493 where: short stacking energy: -121.360 Base-Backbone interact. energy: 0.853 local terms energy: -126.735795 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 9.558 (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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -609.226156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462488 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.002 local terms energy: -168.392646 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.950 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.001467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092405 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.006 local terms energy: -159.150448 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233626 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.001 local terms energy: -153.874379 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.368 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.489168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032274 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.022 local terms energy: -159.513829 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -596.060352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490735 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.001 local terms energy: -157.577690 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007631 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.427664 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -571.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295670 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.166 local terms energy: -148.522531 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -562.900770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223858 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.578 local terms energy: -142.441192 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -47.444 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -512.105468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395399 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -132.746 Base-Backbone interact. energy: -1.009 local terms energy: -140.017028 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -467.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843088 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.238 local terms energy: -125.362830 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452971 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.851314 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -606.530454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794935 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.002 local terms energy: -161.659217 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -51.421 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -603.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124952 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.002 local terms energy: -162.603337 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.287426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542125 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.823777 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -587.257670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733264 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.615617 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -575.174417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555408 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.002 local terms energy: -151.564403 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.789 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -562.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544639 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.003 local terms energy: -137.838418 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.532 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.560766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770494 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.042 local terms energy: -135.257414 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -514.972412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688464 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.572 local terms energy: -137.205063 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -40.304 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -455.092973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.092973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645756 (E_RNA) where: Base-Base interactions energy: -341.790 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.536 local terms energy: -123.392100 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -607.056400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200951 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.570083 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.512782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591231 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.123 local terms energy: -164.352031 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -604.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746653 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.253746 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -600.166188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469293 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.002 local terms energy: -157.620697 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -590.309122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521198 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.009 local terms energy: -154.233169 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -591.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979376 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.004 local terms energy: -160.103990 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -563.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348125 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.131 local terms energy: -142.360046 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.802 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -535.601858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971217 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.003 local terms energy: -137.036940 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -44.759 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555123 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -138.881 Base-Backbone interact. energy: 0.133 local terms energy: -119.320330 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.298 (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: 232 Temperature: 1.350000 Total energy: -448.731317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.731317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848358 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -127.842 Base-Backbone interact. energy: 0.649 local terms energy: -120.126200 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -602.014512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210296 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.289 local terms energy: -157.823385 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.590 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: 233 Temperature: 0.950000 Total energy: -605.619084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805273 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.215 local terms energy: -161.110788 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -593.825828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120511 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.001 local terms energy: -155.033327 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.619 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -598.432575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571089 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.002 local terms energy: -166.071351 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.944 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.825650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.825650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968607 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.211 local terms energy: -149.236118 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.661 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.612602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945266 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.270 local terms energy: -154.556247 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.696 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -572.720282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013837 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.123 local terms energy: -149.218675 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -563.814002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967422 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.000 local terms energy: -143.437828 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -494.394374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067190 (E_RNA) where: Base-Base interactions energy: -367.309 where: short stacking energy: -137.249 Base-Backbone interact. energy: 0.892 local terms energy: -130.650478 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -483.829978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.829978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.805670 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.154 local terms energy: -126.269138 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -613.213807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.213807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.576499 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.005 local terms energy: -166.798976 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.583707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830927 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -158.373566 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.623 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.100020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197823 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.016 local terms energy: -157.880269 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -591.228304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566925 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.016 local terms energy: -157.389892 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -593.126286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291153 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.000 local terms energy: -155.441872 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -575.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990790 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.399 local terms energy: -157.901212 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.688 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -581.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561787 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.001 local terms energy: -155.877161 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -548.804055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960723 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.000 local terms energy: -143.287941 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -485.811544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.811544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837196 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.204 local terms energy: -117.567674 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -479.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947294 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -134.540 Base-Backbone interact. energy: 3.021 local terms energy: -131.056280 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -37.897 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102220 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.239 local terms energy: -169.939340 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.801321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228278 (E_RNA) where: Base-Base interactions energy: -446.364 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.250 local terms energy: -158.614002 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.194 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.048585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091291 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.218706 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.545335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742888 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.000 local terms energy: -165.302682 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873335 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.535078 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -580.676741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728237 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -154.053870 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.480 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -581.525730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691846 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.004 local terms energy: -155.299273 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -555.803714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261939 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.008 local terms energy: -144.084279 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.522 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -494.033316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821789 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -142.494 Base-Backbone interact. energy: 0.018 local terms energy: -126.176879 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.954 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -480.002213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.002213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.848899 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.012 local terms energy: -123.125795 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.306405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.306405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.477500 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.008 local terms energy: -169.671657 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -51.965 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -606.432922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576564 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.223806 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.709692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836221 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.041 local terms energy: -157.099516 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.734480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049572 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.168 local terms energy: -158.297402 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -589.086696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169181 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.014 local terms energy: -154.871019 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.610545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747747 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.003 local terms energy: -152.392519 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -583.748978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016010 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.000 local terms energy: -157.774674 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.668 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -561.113385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.499860 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.002 local terms energy: -147.987056 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -495.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618587 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.417 local terms energy: -128.863388 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -471.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513397 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.182 local terms energy: -105.082380 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -612.172411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.172411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.421199 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.001 local terms energy: -173.942835 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.712 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: 237 Temperature: 0.950000 Total energy: -601.480146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588154 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.020 local terms energy: -160.233832 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.356557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486122 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.000 local terms energy: -162.489202 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -597.454297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626242 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.000 local terms energy: -165.500230 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.888 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -596.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385541 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.002 local terms energy: -153.821553 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -573.772082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894609 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.004 local terms energy: -150.539012 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -577.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825851 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -149.339154 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -579.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960411 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.001 local terms energy: -156.906303 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.531 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -489.385496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.385496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222636 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -133.153 Base-Backbone interact. energy: 0.203 local terms energy: -128.019240 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -526.234970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.530798 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.313 local terms energy: -139.465958 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -42.676 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -615.393962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472872 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.003 local terms energy: -170.431793 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -52.956 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940957 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -169.772502 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -51.739 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -604.358426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730908 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.006 local terms energy: -165.627550 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -597.911747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091766 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.122 local terms energy: -160.398131 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -581.319744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702998 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.002 local terms energy: -160.218538 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474369 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.466313 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -577.247663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431873 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.002 local terms energy: -147.061286 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -559.854171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.854171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.012664 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.016 local terms energy: -145.264358 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -52.245 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -519.461693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775670 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.068 local terms energy: -123.062774 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -480.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568498 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -136.194 Base-Backbone interact. energy: 0.829 local terms energy: -122.543663 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -611.817196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898315 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.001 local terms energy: -165.207230 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.975 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -611.775724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.970031 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.005 local terms energy: -173.799033 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -597.490157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793297 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.168 local terms energy: -165.646875 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -596.318447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490068 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.000 local terms energy: -158.514547 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.018 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.792448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.792448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999551 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.001 local terms energy: -154.922171 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -579.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061446 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.003 local terms energy: -159.075734 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -583.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085787 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.124 local terms energy: -158.185806 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -559.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618949 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.002 local terms energy: -145.762445 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -536.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357519 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.362 local terms energy: -147.456595 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.305 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -460.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.456032 (E_RNA) where: Base-Base interactions energy: -337.277 where: short stacking energy: -126.729 Base-Backbone interact. energy: 0.721 local terms energy: -124.900231 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343427 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.001 local terms energy: -167.656462 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -612.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.983345 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.003 local terms energy: -164.154441 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -602.724715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082059 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.166 local terms energy: -162.601569 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -592.842679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972435 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.005 local terms energy: -157.999957 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.187 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155001 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.042 local terms energy: -160.519719 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -583.814257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853142 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.001 local terms energy: -154.790915 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -574.035614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467461 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.001 local terms energy: -155.412941 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.562 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: 240 Temperature: 1.250000 Total energy: -568.960380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348839 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.156 local terms energy: -152.011098 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.891 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: 240 Temperature: 1.300000 Total energy: -532.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716809 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.931 local terms energy: -138.188141 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -41.899 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -471.870493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.870493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.213992 (E_RNA) where: Base-Base interactions energy: -340.159 where: short stacking energy: -122.704 Base-Backbone interact. energy: 0.195 local terms energy: -135.249914 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.343 (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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027187 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.011 local terms energy: -168.193022 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.257234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581480 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.000 local terms energy: -162.465623 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.389 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -604.087650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313217 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.439440 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.251 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.736093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835643 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.104740 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478735 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.123 local terms energy: -144.601210 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -589.307059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.791676 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.003 local terms energy: -157.177420 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.003 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: 241 Temperature: 1.200000 Total energy: -579.647936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062169 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.007 local terms energy: -158.232043 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.702 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -567.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242602 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.001 local terms energy: -154.973890 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -529.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327150 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -145.165 Base-Backbone interact. energy: -1.222 local terms energy: -137.721075 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.927 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -498.993145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435813 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.745 local terms energy: -139.444264 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.294 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839837 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.124 local terms energy: -164.135644 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.065 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.228961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372236 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.239 local terms energy: -164.302120 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -591.011338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398784 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.002 local terms energy: -163.303218 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -592.548537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080550 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.002 local terms energy: -159.895590 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -51.228 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.683928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885110 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -154.401120 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877795 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.002 local terms energy: -152.567170 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.224 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -566.960719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530483 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.002 local terms energy: -148.650494 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.406 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -564.407769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.932940 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.055 local terms energy: -148.064524 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -486.202286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.194828 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -129.988 Base-Backbone interact. energy: 1.630 local terms energy: -134.042185 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.595 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -529.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.658968 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.618 local terms energy: -131.097851 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.603934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849776 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.001 local terms energy: -163.793714 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -50.647 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -595.557486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656317 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.321 local terms energy: -156.327000 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.099 (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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.002357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464898 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.003 local terms energy: -165.032906 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -591.043336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301987 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.172 local terms energy: -164.860448 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -597.429360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506120 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.003 local terms energy: -164.287381 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -580.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192348 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.160 local terms energy: -160.712107 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.519 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -567.148937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361000 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.008 local terms energy: -146.596372 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.772 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: 243 Temperature: 1.250000 Total energy: -569.991416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720368 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.003 local terms energy: -146.743102 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.534 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -481.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.092099 (E_RNA) where: Base-Base interactions energy: -356.613 where: short stacking energy: -128.803 Base-Backbone interact. energy: 2.527 local terms energy: -130.006117 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.938 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -532.934005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.457850 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.797 local terms energy: -136.613700 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.749664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229866 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.001 local terms energy: -161.227525 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.966 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.072579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253665 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.006 local terms energy: -164.195433 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -584.889465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071086 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.006 local terms energy: -154.081166 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.904813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467056 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.009 local terms energy: -148.564537 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -593.213553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412637 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -157.793655 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.759 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -584.809816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113342 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.123 local terms energy: -155.168479 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.395 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.211894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513018 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.869 local terms energy: -152.993900 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -554.349430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135533 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.001 local terms energy: -143.857090 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -547.426573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983891 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.816 local terms energy: -148.905782 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -483.037275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.037275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268098 (E_RNA) where: Base-Base interactions energy: -353.170 where: short stacking energy: -133.489 Base-Backbone interact. energy: 1.768 local terms energy: -134.866541 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 3.231 (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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.313188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559685 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.498 local terms energy: -161.245247 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.814 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: 245 Temperature: 0.950000 Total energy: -612.979569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.979569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.119192 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.000 local terms energy: -168.440889 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.926 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -586.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406374 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.294 local terms energy: -162.555289 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -594.620090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832595 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.000 local terms energy: -157.570578 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -49.942 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -581.761338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132102 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.003 local terms energy: -157.575041 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.511856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996742 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.156 local terms energy: -159.530527 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.623 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: 245 Temperature: 1.200000 Total energy: -576.012226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187023 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -146.803868 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -535.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182002 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.300 local terms energy: -131.036304 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -550.145624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739081 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.002 local terms energy: -140.396291 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -478.583776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.148133 (E_RNA) where: Base-Base interactions energy: -352.637 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.309 local terms energy: -128.202482 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -615.645070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761942 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.001 local terms energy: -175.238773 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.353 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.817515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124873 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.056 local terms energy: -157.351143 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059562 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.042 local terms energy: -161.375632 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527719 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.070598 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -579.909781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404849 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.003 local terms energy: -155.390764 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -580.704070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122522 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.259914 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -566.197876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581689 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.122 local terms energy: -146.886280 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.156457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327666 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.060 local terms energy: -144.066880 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.276 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -483.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638189 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -132.283 Base-Backbone interact. energy: 3.978 local terms energy: -138.476688 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.688 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -542.307749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865457 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.123 local terms energy: -135.211574 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -619.303420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.382232 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.000 local terms energy: -170.581818 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -595.248153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727840 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.010 local terms energy: -157.431896 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -592.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849267 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.002 local terms energy: -158.825351 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.521545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839445 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.003 local terms energy: -141.814518 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.665319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036876 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.007 local terms energy: -155.281862 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -576.350909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669711 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.002 local terms energy: -153.178260 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -572.569493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666749 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.003 local terms energy: -155.444223 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.572 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: 247 Temperature: 1.250000 Total energy: -554.611013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987842 (E_RNA) where: Base-Base interactions energy: -410.287 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.008 local terms energy: -144.693023 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -504.207334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843054 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -141.692 Base-Backbone interact. energy: 0.678 local terms energy: -129.589742 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -552.970828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719708 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.071 local terms energy: -147.121720 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -45.944 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -613.128509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.690305 (E_RNA) where: Base-Base interactions energy: -448.776 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.000 local terms energy: -164.914189 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.594461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766768 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.046 local terms energy: -168.928300 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.557592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937206 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.011 local terms energy: -162.022309 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565580 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.029 local terms energy: -156.073652 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -46.108 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: 248 Temperature: 1.100000 Total energy: -584.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688119 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.000 local terms energy: -153.437957 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.732740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075265 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.000 local terms energy: -157.777532 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.112 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -560.272602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703832 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.016 local terms energy: -144.605433 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -567.103159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263379 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.002 local terms energy: -150.693619 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.816 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -544.911804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171921 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.021 local terms energy: -132.704088 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -493.985383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164155 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -142.785 Base-Backbone interact. energy: 0.268 local terms energy: -138.600126 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -615.467050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.467050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.610293 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -174.876688 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.826 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.088109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242400 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.925650 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -592.843873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365875 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.010 local terms energy: -162.074451 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.071 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -590.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125021 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.041 local terms energy: -152.961687 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -575.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694540 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -150.499403 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.324 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -552.634404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412907 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.002 local terms energy: -145.042717 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.339 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -575.666743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966088 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.002 local terms energy: -157.345582 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.886 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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -564.251732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408021 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.004 local terms energy: -138.792608 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -555.109880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431063 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.006 local terms energy: -130.311077 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.922015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.922015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388383 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -136.551 Base-Backbone interact. energy: 2.219 local terms energy: -129.126168 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201981 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.001 local terms energy: -166.345998 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172176 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.005 local terms energy: -166.479684 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -52.555 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -606.494742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554538 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.001 local terms energy: -164.555697 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.335142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494861 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.245 local terms energy: -156.682863 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -556.742568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362413 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.439 local terms energy: -142.143673 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -583.477892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760461 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.879651 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -584.821093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009701 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.002 local terms energy: -148.201279 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.039 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -572.459560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560855 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.002 local terms energy: -149.426928 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.237 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -560.145810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512348 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.221 local terms energy: -145.085963 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -478.318539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.765190 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -130.078 Base-Backbone interact. energy: 6.851 local terms energy: -130.645709 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -614.692868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.692868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.823364 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.000 local terms energy: -168.368488 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -602.199525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687343 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -166.975712 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.668273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059435 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.032 local terms energy: -160.586497 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -576.257749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384725 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.240 local terms energy: -144.475926 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.548911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964513 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.124 local terms energy: -150.655855 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -572.536892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833778 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.002 local terms energy: -140.919534 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -561.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841470 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.122 local terms energy: -146.721400 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -565.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426105 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.002 local terms energy: -145.535927 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.268 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -553.243808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418758 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.013 local terms energy: -138.739524 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.667 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -484.869974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.869974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.707437 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -136.372 Base-Backbone interact. energy: 8.332 local terms energy: -121.506235 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.333 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -612.118333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.118333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180927 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.000 local terms energy: -169.958827 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.257944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769654 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.320 local terms energy: -160.227437 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.555 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.098279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376506 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.103 local terms energy: -149.987353 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.516 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.107692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652259 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.002 local terms energy: -160.840137 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.605 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -593.957326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108406 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.576 local terms energy: -152.334873 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.019263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164959 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.338 local terms energy: -150.929984 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -564.856027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514155 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.006 local terms energy: -144.148220 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -549.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629277 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.252 local terms energy: -141.221872 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -546.275105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.275105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666991 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.414 local terms energy: -135.748279 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -488.469499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731993 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -134.791 Base-Backbone interact. energy: -1.155 local terms energy: -121.938297 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -619.544688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.544688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721396 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.607 local terms energy: -176.304781 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -612.694461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.694461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029568 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.000 local terms energy: -165.576578 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510840 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.002 local terms energy: -155.869529 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.607 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -596.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696002 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.011 local terms energy: -163.095998 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -585.269411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867630 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.212 local terms energy: -149.518812 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -587.899010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071739 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.161 local terms energy: -153.646898 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.796 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -576.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694721 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -148.781466 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.843 (S_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: 253 Temperature: 1.250000 Total energy: -567.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090157 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.747495 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.293 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -538.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112514 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.428 local terms energy: -133.567040 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -46.944 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -481.773514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069049 (E_RNA) where: Base-Base interactions energy: -366.122 where: short stacking energy: -132.208 Base-Backbone interact. energy: 1.058 local terms energy: -120.005019 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 3.296 (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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.444403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529114 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.002 local terms energy: -161.328257 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.274933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482840 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.281 local terms energy: -162.070568 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.548 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -604.549469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747840 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.001 local terms energy: -162.027294 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -593.987814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296418 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.074 local terms energy: -164.608537 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -590.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856262 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.157 local terms energy: -159.167420 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.102 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263926 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.002 local terms energy: -155.188179 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -587.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122225 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.001 local terms energy: -152.765169 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.348 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -566.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491426 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.003 local terms energy: -155.835163 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.129080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500657 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.014 local terms energy: -135.075242 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -46.292 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -500.575185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958484 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -135.288 Base-Backbone interact. energy: 2.726 local terms energy: -128.470727 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.044241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.044241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.236598 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.995099 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.145 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.691263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897703 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.789390 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.531 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -599.049248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135583 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.001 local terms energy: -164.173268 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.143925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410523 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.007 local terms energy: -160.998712 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -52.659 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.914184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199726 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.302 local terms energy: -149.203484 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -589.973273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143785 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.001 local terms energy: -151.660529 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.366 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -569.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566772 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.003 local terms energy: -152.805492 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -545.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807745 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.866 local terms energy: -136.270173 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.029 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -538.871907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376162 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.015 local terms energy: -140.412304 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -499.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457579 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -131.697 Base-Backbone interact. energy: 0.892 local terms energy: -123.092974 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.464062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.464062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577123 (E_RNA) where: Base-Base interactions energy: -450.667 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.001 local terms energy: -160.908154 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -52.376 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: 256 Temperature: 0.950000 Total energy: -602.703570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090255 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.000 local terms energy: -161.731673 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -52.329 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -605.615834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859073 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.000 local terms energy: -163.895563 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -603.655435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832350 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.002 local terms energy: -167.327550 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -593.002720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176188 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.003 local terms energy: -153.014165 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.420873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931469 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.212 local terms energy: -147.862692 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -47.313 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -569.568307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784924 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -146.221566 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -561.874845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389203 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -146.309754 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -567.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981667 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -162.147 Base-Backbone interact. energy: 0.685 local terms energy: -140.147779 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.823 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -490.988233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.988233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450811 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.388 local terms energy: -122.963135 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.387019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.534540 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.282932 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -604.891648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029077 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -171.134164 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.224049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336350 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.003 local terms energy: -162.737130 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -590.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.244757 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.003 local terms energy: -154.328958 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -586.804533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286431 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.718771 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.923 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.478408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905320 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.019 local terms energy: -152.709247 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -575.250877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699678 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.157 local terms energy: -146.589820 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -552.779781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226407 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.130 local terms energy: -148.688407 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -557.439831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771161 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.043 local terms energy: -138.602420 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -495.742546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.742546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663007 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.991 local terms energy: -132.826032 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 2.920 (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: 258 Temperature: 0.900000 Total energy: -606.093651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246242 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.043 local terms energy: -165.231919 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -609.765174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850322 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.001 local terms energy: -166.609908 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563674 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.001 local terms energy: -153.542691 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163688 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.015 local terms energy: -161.902695 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -52.205 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: 258 Temperature: 1.100000 Total energy: -581.760362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052360 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.280 local terms energy: -153.844227 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -581.455072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842992 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.006 local terms energy: -149.854225 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -571.163336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318314 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.044 local terms energy: -152.011018 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -563.134493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565276 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.042 local terms energy: -135.333254 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.913 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -557.484611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072031 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.002 local terms energy: -143.060044 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -45.763 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -512.318884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.318884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924172 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -147.659 Base-Backbone interact. energy: 1.074 local terms energy: -122.359161 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.988 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -620.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.706114 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.280 local terms energy: -168.200815 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319656 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -171.915158 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -51.637 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: 259 Temperature: 1.000000 Total energy: -591.471178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655374 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.059 local terms energy: -157.722790 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.254 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -597.046072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219463 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.002 local terms energy: -156.948753 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.590482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.728009 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -150.537773 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -588.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072493 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.003 local terms energy: -156.477023 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -567.371505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866445 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -162.763 Base-Backbone interact. energy: 0.632 local terms energy: -146.531804 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -551.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269896 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.281 local terms energy: -138.602367 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -545.339800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.339800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694355 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.007 local terms energy: -134.941389 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -508.703381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768724 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.097 local terms energy: -131.209694 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -41.418 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -615.180818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.180818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516579 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.002 local terms energy: -170.632749 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -611.226220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.226220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.281217 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.023090 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -603.630402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906404 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.044 local terms energy: -162.013513 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -604.171790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.424474 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.002 local terms energy: -165.890758 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -587.955836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484470 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.604814 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -572.710394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124911 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.009 local terms energy: -145.894930 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -571.118499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492577 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.002 local terms energy: -144.685677 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -49.473 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: 260 Temperature: 1.250000 Total energy: -562.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125187 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.004 local terms energy: -148.744402 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -561.983995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292435 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.002 local terms energy: -138.574847 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -487.163849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.163849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.018323 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.397 local terms energy: -133.112617 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862601 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.006 local terms energy: -167.487761 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -611.699988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709830 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.001 local terms energy: -166.619759 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -615.161280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.206936 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.000 local terms energy: -171.773496 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -598.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715601 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.296518 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -588.790895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244230 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -151.306728 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -584.789915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031653 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.000 local terms energy: -160.348339 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.171 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -576.972053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195331 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -146.263485 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -569.266633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543164 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -144.600983 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -551.416605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745785 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -137.368740 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -503.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.637578 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -141.927 Base-Backbone interact. energy: 1.356 local terms energy: -134.513613 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 3.295 (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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -606.493940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647123 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.012 local terms energy: -160.013417 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.982021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030262 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.090 local terms energy: -163.712884 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.719 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -597.460658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738180 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.007 local terms energy: -152.796694 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.912 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: 262 Temperature: 1.050000 Total energy: -593.457048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783117 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.000 local terms energy: -151.071910 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.326 (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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.973522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099406 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.008 local terms energy: -150.734423 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -591.263584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415406 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -167.066 Base-Backbone interact. energy: 0.255 local terms energy: -149.343588 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -50.774 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -586.658127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028767 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.000 local terms energy: -153.226734 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -575.436935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725057 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.001 local terms energy: -152.505565 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -543.988801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242092 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.001 local terms energy: -139.573367 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.983 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -489.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.139240 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.256 local terms energy: -130.692039 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.930 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -609.039938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.039938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.244026 (E_RNA) where: Base-Base interactions energy: -450.602 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.000 local terms energy: -158.641765 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.500 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.554915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744816 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.000 local terms energy: -164.254969 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -608.190225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481919 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.000 local terms energy: -170.891858 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -594.675026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740520 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.899062 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -593.076138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320475 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.412 local terms energy: -164.572557 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.070 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -577.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942307 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -167.383 Base-Backbone interact. energy: 0.190 local terms energy: -147.524174 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -577.968333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281096 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.281 local terms energy: -150.985420 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -569.700568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168654 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.005 local terms energy: -149.293064 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -560.282244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534459 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -140.410916 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -492.631691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212490 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -130.859 Base-Backbone interact. energy: -1.550 local terms energy: -129.157033 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -37.392 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -614.371950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.371950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.520306 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -169.639800 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.552 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: 264 Temperature: 0.950000 Total energy: -612.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.814410 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.001 local terms energy: -167.568948 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -51.305 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: 264 Temperature: 1.000000 Total energy: -597.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553304 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.003 local terms energy: -150.273608 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.807 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.465424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671678 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.003 local terms energy: -152.731070 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937588 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.003 local terms energy: -158.729545 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -569.661533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129926 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.004 local terms energy: -146.536491 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -578.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535338 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -150.859475 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -562.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274238 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.200 local terms energy: -153.841336 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -566.011735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783531 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.017 local terms energy: -146.109775 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -497.932099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231296 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.606 local terms energy: -125.149647 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525560 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.003 local terms energy: -167.900692 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.956102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097717 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.042 local terms energy: -156.315354 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334673 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.000 local terms energy: -160.603036 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.377 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -588.369225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578673 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.290 local terms energy: -154.422435 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -590.825495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204815 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.000 local terms energy: -156.383982 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.140 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -573.589513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700493 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.002 local terms energy: -144.356004 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -576.837303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333165 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.000 local terms energy: -145.181131 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -49.508 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -560.575863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.155832 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.929125 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -555.663666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.663666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809377 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.281 local terms energy: -143.679946 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -493.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.508470 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -136.507 Base-Backbone interact. energy: 2.394 local terms energy: -133.682536 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -618.514144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.657639 (E_RNA) where: Base-Base interactions energy: -449.457 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.000 local terms energy: -169.435371 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -607.405667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635246 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.000 local terms energy: -167.668537 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.799 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: 266 Temperature: 1.000000 Total energy: -597.244450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469417 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.002 local terms energy: -165.333785 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -596.748017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037780 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.002 local terms energy: -160.359122 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432799 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.002 local terms energy: -150.503924 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -578.843381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411586 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.045465 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -586.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681670 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.012 local terms energy: -161.023850 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -565.545277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094957 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.000 local terms energy: -153.863292 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -537.187410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736068 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -153.643 Base-Backbone interact. energy: 0.303 local terms energy: -134.685582 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -43.330 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -478.115407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.115407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749317 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -133.266 Base-Backbone interact. energy: 1.364 local terms energy: -127.891554 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.091197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223570 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.122 local terms energy: -166.301920 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.768 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -608.294754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904771 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.002 local terms energy: -161.838809 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -51.650 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.270685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577886 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.000 local terms energy: -162.993677 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.613 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -587.796668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169357 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.042 local terms energy: -166.225624 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867827 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.001 local terms energy: -154.299933 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -581.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990927 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.000 local terms energy: -156.523582 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -566.334991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843074 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.003 local terms energy: -144.532640 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -46.468 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: 267 Temperature: 1.250000 Total energy: -563.621672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880869 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.006 local terms energy: -141.081152 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -550.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311218 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.051 local terms energy: -144.006971 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.299 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -493.643125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.497173 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.189 local terms energy: -129.667475 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -617.527317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.743783 (E_RNA) where: Base-Base interactions energy: -451.210 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.081 local terms energy: -166.452417 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.468654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.468654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.703822 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.122 local terms energy: -168.211283 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.192289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249258 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.912555 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -591.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820329 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.162 local terms energy: -151.365981 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -50.835 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.713565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044690 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.745284 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -573.427495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.715611 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -153.605112 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -50.566 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -564.021482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450506 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.027 local terms energy: -143.781132 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -50.440 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -573.199997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509621 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.002 local terms energy: -145.207563 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.807 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -550.686296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287538 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.267 local terms energy: -139.015703 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -480.094487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707763 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -139.029 Base-Backbone interact. energy: -1.012 local terms energy: -116.392105 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 2.613 (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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -620.471788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.471788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.688981 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.001 local terms energy: -172.892101 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.167944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475857 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.281 local terms energy: -169.791450 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -605.909373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152830 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.000 local terms energy: -160.384763 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.180 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -598.861600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332538 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.008 local terms energy: -161.968267 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.252713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473485 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.005 local terms energy: -157.113109 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -573.096997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511260 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.003 local terms energy: -143.360384 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -575.070193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159300 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.670882 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -558.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198541 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.042 local terms energy: -145.055821 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -552.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329176 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.001 local terms energy: -140.731381 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -500.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584705 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -131.497 Base-Backbone interact. energy: 0.618 local terms energy: -131.635231 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.894 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.435059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794973 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.293 local terms energy: -168.259819 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.277201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504502 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.000 local terms energy: -162.609267 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.509213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766683 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.000 local terms energy: -169.245332 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.366 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.436646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635483 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.042 local terms energy: -156.202982 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -568.643749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008344 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.003 local terms energy: -147.188145 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.703 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -589.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024323 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.045 local terms energy: -162.353471 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.656538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940962 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.002 local terms energy: -157.321832 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -552.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.823677 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.119 local terms energy: -138.226719 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -46.575 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -556.175666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447779 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.006 local terms energy: -140.215670 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.625 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -500.629152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.075388 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -138.144 Base-Backbone interact. energy: 7.063 local terms energy: -124.300151 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -612.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347914 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -172.680954 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -612.234924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435266 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.001 local terms energy: -168.148335 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -598.135716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710061 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.000 local terms energy: -161.719172 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190956 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.001 local terms energy: -157.084250 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.436906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828161 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -157.792241 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.092 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -590.525548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795429 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.163 local terms energy: -153.804428 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -587.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296666 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.002 local terms energy: -159.803137 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -558.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349555 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.317 local terms energy: -152.089013 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -49.341 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: 271 Temperature: 1.300000 Total energy: -557.388313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551216 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.045 local terms energy: -150.990088 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -492.596733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290955 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.743 local terms energy: -133.954141 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.183199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365222 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -162.254901 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -606.405208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.503492 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.592 local terms energy: -167.963002 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.832834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027963 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -156.156552 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.467 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022398 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.004 local terms energy: -155.877969 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.631627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332238 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.298 local terms energy: -154.582192 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.647459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821727 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.001 local terms energy: -152.117829 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885105 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.000 local terms energy: -161.548151 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.519 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: 272 Temperature: 1.250000 Total energy: -558.915603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384988 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.035 local terms energy: -151.181697 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -559.654989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974596 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.003 local terms energy: -141.451800 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -502.350027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.823254 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -141.186 Base-Backbone interact. energy: 1.543 local terms energy: -127.527812 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.547685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643592 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.001 local terms energy: -170.316626 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.738 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -605.088293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222242 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.003 local terms energy: -169.513224 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.286 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.452762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574280 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.002 local terms energy: -155.084113 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.780152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942409 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.002 local terms energy: -157.509677 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -585.128693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394940 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.000 local terms energy: -155.808830 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -582.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511743 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.243 local terms energy: -147.362651 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -576.006172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423505 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.004 local terms energy: -150.006919 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.188 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297794 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.417 local terms energy: -149.581450 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.148 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -562.180139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442478 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -157.891 Base-Backbone interact. energy: 1.174 local terms energy: -137.394126 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -49.462 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -499.242414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757604 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -138.258 Base-Backbone interact. energy: -1.267 local terms energy: -138.017282 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 3.515 (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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -618.578752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.578752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.647639 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.000 local terms energy: -175.106405 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.784 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: 274 Temperature: 0.950000 Total energy: -616.060607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.060607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218274 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -168.564087 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.296176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412073 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.239 local terms energy: -158.260865 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.843 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: 274 Temperature: 1.050000 Total energy: -587.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413988 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.042 local terms energy: -153.833029 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -592.787037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068667 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.000 local terms energy: -158.097832 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593709 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.008 local terms energy: -143.834848 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -572.968437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125407 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.081 local terms energy: -152.241413 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.548 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -567.844476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531457 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -144.582023 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -558.177713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303331 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.002 local terms energy: -142.060383 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -495.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.168004 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -129.502 Base-Backbone interact. energy: 0.250 local terms energy: -135.571664 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.100263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175904 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.211 local terms energy: -165.401638 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -608.927440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170683 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.000 local terms energy: -166.918023 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -52.042 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: 275 Temperature: 1.000000 Total energy: -600.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687398 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.000 local terms energy: -158.092910 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -595.855471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075863 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.129 local terms energy: -158.451092 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -583.013656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544660 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.001 local terms energy: -159.538245 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.242 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.561824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939536 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.006 local terms energy: -143.282325 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -575.211956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549881 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.006 local terms energy: -157.347195 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -556.404907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.404907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625108 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.053 local terms energy: -147.108359 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -555.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606375 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.003 local terms energy: -133.650598 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -491.604420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.590501 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.065 local terms energy: -135.982607 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -616.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.708779 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.000 local terms energy: -170.381761 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -608.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358748 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.003 local terms energy: -172.393810 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.729802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015862 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.011 local terms energy: -160.706188 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -596.592695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757422 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.002 local terms energy: -151.582744 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.860 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319471 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.046 local terms energy: -159.769113 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -578.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178146 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.867686 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -552.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998048 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.006 local terms energy: -135.455702 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.841845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111024 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.030 local terms energy: -142.446225 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -548.196643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220880 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.398 local terms energy: -138.498046 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -490.270667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.270667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972270 (E_RNA) where: Base-Base interactions energy: -368.367 where: short stacking energy: -143.782 Base-Backbone interact. energy: 1.363 local terms energy: -126.967986 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.821393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856579 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.131292 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.123 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -604.669689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.998173 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.011 local terms energy: -164.645882 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -601.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435404 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -161.388289 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -594.452003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906565 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.174 local terms energy: -160.231605 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -592.562968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701542 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.004 local terms energy: -166.259723 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.956 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -562.359197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742449 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.003 local terms energy: -139.321348 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -45.730 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045470 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.004 local terms energy: -148.707629 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -563.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100441 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.027 local terms energy: -147.388387 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.927485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170205 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.002 local terms energy: -137.084193 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -47.616 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -487.029240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697293 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -140.577 Base-Backbone interact. energy: 4.834 local terms energy: -119.155953 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.146 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -607.900103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078140 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.045 local terms energy: -164.793002 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.589 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.292074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615022 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.007 local terms energy: -158.713355 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.402164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566215 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.000 local terms energy: -153.317954 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -595.734139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834085 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.000 local terms energy: -160.344324 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -575.618414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078985 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.006 local terms energy: -155.120433 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -577.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387289 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.003 local terms energy: -156.983350 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.001 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.174640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472408 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.008 local terms energy: -138.218774 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.531998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975186 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.172 local terms energy: -145.295127 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.814097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024468 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.009 local terms energy: -140.612438 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -48.429 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -494.540614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.994888 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -141.569 Base-Backbone interact. energy: 1.002 local terms energy: -114.816192 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -611.018652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.018652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096019 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.041 local terms energy: -160.347592 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.743 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: 279 Temperature: 0.950000 Total energy: -598.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167881 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.004 local terms energy: -156.872765 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.973 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: 279 Temperature: 1.000000 Total energy: -595.018644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076314 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.004 local terms energy: -162.515278 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -595.625848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715530 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.044 local terms energy: -157.756637 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.090 (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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.818507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104384 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.008 local terms energy: -150.745279 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -579.864663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028216 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.004 local terms energy: -150.922904 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -565.926859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655538 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.641434 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -559.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574385 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.001 local terms energy: -146.682241 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -552.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675368 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.004 local terms energy: -137.285786 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -474.238034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.238034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868804 (E_RNA) where: Base-Base interactions energy: -346.123 where: short stacking energy: -120.079 Base-Backbone interact. energy: 1.428 local terms energy: -131.173906 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616093 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.001 local terms energy: -171.447966 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -52.365 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.906229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436878 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.259736 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.160 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -599.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633561 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.009 local terms energy: -155.520294 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.751476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956163 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.041 local terms energy: -154.945677 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.120622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321973 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.043 local terms energy: -155.751985 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.788 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: 280 Temperature: 1.150000 Total energy: -584.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202586 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.000 local terms energy: -143.249347 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717362 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.250 local terms energy: -152.070012 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -570.504461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731938 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.042 local terms energy: -151.668770 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -50.207 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -563.519092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822851 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.002 local terms energy: -151.549933 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.295 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -470.080337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.828806 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.328 local terms energy: -119.349760 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.064589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.064589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.144082 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.004 local terms energy: -166.952376 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -608.246774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353533 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.135405 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.153 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: 281 Temperature: 1.000000 Total energy: -602.710336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028631 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -163.250174 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.324 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -584.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907241 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.003 local terms energy: -153.088295 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.396 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -585.720492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817220 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.002 local terms energy: -153.890259 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.914 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.901580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837636 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -158.975165 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -576.659473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133088 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.019 local terms energy: -154.370602 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -561.904878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149352 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.022 local terms energy: -149.530813 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.652 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -562.170680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747633 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.003 local terms energy: -149.349930 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -494.447512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.447512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.933545 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -138.912 Base-Backbone interact. energy: 2.876 local terms energy: -144.411840 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.191381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.250792 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.211 local terms energy: -171.408493 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.091424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607402 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.002 local terms energy: -157.940184 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -586.236851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080633 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.002 local terms energy: -155.517296 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541738 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.103 local terms energy: -166.176360 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -586.445622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696254 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.003 local terms energy: -158.845934 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -575.075403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390808 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -168.922 Base-Backbone interact. energy: 0.698 local terms energy: -146.070679 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -565.879692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181724 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.003 local terms energy: -151.304306 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.845 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -555.438868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068699 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.003 local terms energy: -134.724777 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.329 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -553.336751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504328 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.000 local terms energy: -128.742974 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.184 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -506.228354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.053896 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -136.583 Base-Backbone interact. energy: 0.833 local terms energy: -128.619013 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.554 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.116007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.116007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.286657 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.000 local terms energy: -170.874950 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -598.556908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655087 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.005 local terms energy: -157.260146 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -603.017177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150935 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.001 local terms energy: -175.077903 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.256535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507794 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.002 local terms energy: -154.107568 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.880340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434253 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.002 local terms energy: -147.200273 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -583.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188443 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.006 local terms energy: -159.962148 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.219 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -568.684402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969748 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -166.930 Base-Backbone interact. energy: 2.364 local terms energy: -141.943411 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.989543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225383 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.003 local terms energy: -139.036908 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -547.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008770 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.012 local terms energy: -134.268231 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -8.300 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -496.916284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235446 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -141.589 Base-Backbone interact. energy: 2.311 local terms energy: -141.199822 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 2.319 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -604.518263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888445 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -169.494405 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -608.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.992895 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.001 local terms energy: -168.329448 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -600.557441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686035 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.951246 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -599.040815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436619 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.130131 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -583.967488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229002 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -145.854273 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.290 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -570.076781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.076781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563076 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.394197 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -569.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281927 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -146.659822 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096090 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.000 local terms energy: -148.788117 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -528.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.142752 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.425 local terms energy: -139.845417 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -45.833 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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -470.134735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.134735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.747841 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -133.275 Base-Backbone interact. energy: 0.011 local terms energy: -114.929042 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 2.613 (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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.921612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096296 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.416107 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -51.064 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: 285 Temperature: 0.950000 Total energy: -608.398420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.486321 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.001 local terms energy: -168.228568 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.119044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.179699 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.001 local terms energy: -157.364663 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.706290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922545 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -155.298060 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.880 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364151 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.242 local terms energy: -147.148161 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.905353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273060 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.063 local terms energy: -149.510831 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257224 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.004 local terms energy: -149.097293 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -564.712630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024861 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.239 local terms energy: -145.017285 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -527.795945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195082 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.742 local terms energy: -137.909055 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -482.143358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851314 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.515 local terms energy: -114.681011 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074513 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.630836 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912637 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.041 local terms energy: -154.979980 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -578.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885157 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.243059 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -596.391406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954109 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.252 local terms energy: -163.872953 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.856 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.831952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474270 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -160.699126 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316947 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.628 local terms energy: -150.206963 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.522 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -564.860840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964224 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.002 local terms energy: -143.168668 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.263 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -543.979907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818291 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.116 local terms energy: -133.409196 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -551.267881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935260 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.001 local terms energy: -146.358241 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -46.781 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -490.776130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788452 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.788 local terms energy: -125.921725 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. 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: -610.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.453863 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -167.695007 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -594.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677083 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.291 local terms energy: -155.522732 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.728575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990616 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -158.774808 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -580.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199112 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.005 local terms energy: -158.275841 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.866 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -575.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712954 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.001 local terms energy: -150.704969 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -584.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240943 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.185410 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -574.244511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672372 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.007 local terms energy: -153.098916 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -574.929164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126585 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.002 local terms energy: -152.758682 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -558.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286259 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.224 local terms energy: -147.222805 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.855 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -481.349335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.349335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352389 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -135.083 Base-Backbone interact. energy: 3.047 local terms energy: -125.985578 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -614.381943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835125 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.001 local terms energy: -170.633680 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -604.767589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.073747 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.011 local terms energy: -158.642584 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.697000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061008 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -169.853 Base-Backbone interact. energy: 0.586 local terms energy: -160.184365 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.641611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948779 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.043 local terms energy: -168.115483 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -593.282901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642991 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -158.956867 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.310 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -571.972409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158668 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.051 local terms energy: -149.131468 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -573.932074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469341 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.592 local terms energy: -142.667721 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -51.794 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -548.698117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373283 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.002 local terms energy: -140.846320 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -546.257134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369780 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.006 local terms energy: -136.907563 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -47.825 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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -458.956510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062728 (E_RNA) where: Base-Base interactions energy: -346.063 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.266 local terms energy: -116.733636 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640483 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.003 local terms energy: -164.522273 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.481160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671367 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.004 local terms energy: -165.336027 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.997 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.985945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116529 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.000 local terms energy: -163.288670 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -593.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430418 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.123 local terms energy: -155.946594 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -584.995335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274747 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.004 local terms energy: -156.496529 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -582.063258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355734 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.189 local terms energy: -153.173363 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.476 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: 289 Temperature: 1.200000 Total energy: -569.503608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158845 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.000 local terms energy: -151.353232 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.321226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573058 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.010 local terms energy: -153.404141 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -546.919354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296299 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.704 local terms energy: -135.897309 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -466.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.044327 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.119 local terms energy: -124.851008 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.471798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596747 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.020 local terms energy: -168.158896 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -614.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752687 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.000 local terms energy: -165.593114 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.604491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904043 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.000 local terms energy: -165.210358 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.863900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938864 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.243 local terms energy: -157.709430 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -584.198256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522775 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.575 local terms energy: -161.413984 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.757249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960926 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.044 local terms energy: -156.067770 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -52.326 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -570.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498467 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.049 local terms energy: -145.642226 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.608 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -557.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795836 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -131.637253 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -546.798836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184322 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.448 local terms energy: -130.915768 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -49.006 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -463.367051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.367051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033779 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -130.017 Base-Backbone interact. energy: 6.008 local terms energy: -116.450390 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -609.561869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845915 (E_RNA) where: Base-Base interactions energy: -446.573 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.001 local terms energy: -163.271321 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494353 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.123 local terms energy: -168.448476 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.099 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -605.287596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.287596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466806 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -164.603938 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.331402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518405 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.004 local terms energy: -161.958049 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.617861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999294 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -167.298 Base-Backbone interact. energy: 0.059 local terms energy: -147.909352 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -567.314457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531967 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.014 local terms energy: -140.076594 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -569.573796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721316 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -152.879718 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -549.172745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.172745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306394 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.002 local terms energy: -128.828006 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -552.269923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420562 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.008 local terms energy: -129.739079 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 1.151 (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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -469.632661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.947365 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.054 local terms energy: -119.234293 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.315 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418042 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -171.535848 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.316370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.316370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482740 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.012 local terms energy: -160.375402 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.792739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972430 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.002 local terms energy: -161.446744 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.953 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -592.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798427 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.000 local terms energy: -161.903724 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -590.254517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776195 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -159.494705 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -568.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010065 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.001 local terms energy: -147.383729 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.200733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310636 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.000 local terms energy: -151.288320 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 1.110 (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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -571.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352139 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.001 local terms energy: -147.409780 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -548.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597259 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.006 local terms energy: -132.338886 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -48.050 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -470.976578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.449523 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -134.411 Base-Backbone interact. energy: 0.420 local terms energy: -132.514195 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929305 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.003 local terms energy: -163.972441 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.544327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698647 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.242 local terms energy: -164.250436 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -597.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489421 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.075 local terms energy: -154.696343 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -595.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165137 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.017 local terms energy: -163.673264 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -587.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874726 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.002 local terms energy: -149.888736 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -584.360318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755219 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.044561 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -572.797349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053338 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.002 local terms energy: -146.019461 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -562.890688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185595 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.281 local terms energy: -141.031999 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -537.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583819 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.341 local terms energy: -143.425933 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -485.297862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451611 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.396 local terms energy: -130.749691 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.919120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069197 (E_RNA) where: Base-Base interactions energy: -451.282 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.002 local terms energy: -156.785153 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.174 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.134783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185179 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -151.727656 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907207 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.002 local terms energy: -168.192478 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.954881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218956 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.018 local terms energy: -157.203313 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.120613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387360 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.002 local terms energy: -160.366338 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.913172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425085 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -152.890039 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.307198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400495 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.007 local terms energy: -143.248090 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -49.018 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.107642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.401943 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.013 local terms energy: -154.969172 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -530.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.622034 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.659 local terms energy: -130.845447 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -43.599 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -468.911045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.911045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582276 (E_RNA) where: Base-Base interactions energy: -353.370 where: short stacking energy: -126.184 Base-Backbone interact. energy: -1.117 local terms energy: -115.095711 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -615.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792860 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.001 local terms energy: -165.925591 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -52.234 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: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -607.982789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058730 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.002 local terms energy: -165.294535 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.246287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459654 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.004 local terms energy: -159.642941 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.448631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728469 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.000 local terms energy: -157.972624 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840710 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -144.793757 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.217 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -573.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128351 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.000 local terms energy: -147.980699 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -567.299929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534559 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.042 local terms energy: -141.333019 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.530 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -550.042123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.042123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343897 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.007 local terms energy: -146.094304 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -558.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571394 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.007 local terms energy: -133.569554 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -508.214820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.198405 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.312 local terms energy: -131.235430 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -613.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.879719 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.124 local terms energy: -168.339968 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.714 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854784 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -170.309 Base-Backbone interact. energy: 0.405 local terms energy: -164.125825 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -595.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280213 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.129 local terms energy: -156.236055 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.846 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: 296 Temperature: 1.050000 Total energy: -593.917329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005638 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -155.403423 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463363 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.062 local terms energy: -160.528162 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -573.297707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501431 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.008 local terms energy: -155.267308 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.870 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.150963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072068 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.249702 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -563.247713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669569 (E_RNA) where: Base-Base interactions energy: -420.219 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.007 local terms energy: -143.442989 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -495.771759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.990536 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -135.657 Base-Backbone interact. energy: 1.989 local terms energy: -127.994488 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -552.573256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981406 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -155.560 Base-Backbone interact. energy: 0.565 local terms energy: -142.259524 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -49.199 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: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.050437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241631 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.271548 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.695710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818941 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.000 local terms energy: -159.182433 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -593.813894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988784 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.000 local terms energy: -161.150409 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -586.428171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657337 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -148.552952 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.698 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229093 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.010 local terms energy: -155.359656 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -575.277378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697772 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.018 local terms energy: -152.765362 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.659 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -583.501888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579299 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.006 local terms energy: -156.888074 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -532.192726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.192726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501908 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.598 local terms energy: -140.363642 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -558.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914889 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.002 local terms energy: -147.943725 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -46.144 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -560.736277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184576 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.022 local terms energy: -152.870471 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.838907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989373 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.002 local terms energy: -162.935261 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.928 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.612937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761688 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.241 local terms energy: -160.278361 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.621 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.074828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354964 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.125 local terms energy: -160.863422 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -592.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762163 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.000 local terms energy: -160.453502 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -577.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832853 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.295 local terms energy: -157.370177 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882152 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.252979 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.334 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -578.128026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513491 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.002 local terms energy: -149.829681 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -531.720978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.720978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116031 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.359 local terms energy: -138.758715 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -548.614827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475466 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -165.773 Base-Backbone interact. energy: 0.508 local terms energy: -132.137169 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -546.970458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.188368 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.001 local terms energy: -133.871428 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.909 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -609.020992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085019 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -163.754694 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518288 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.341947 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.624 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -603.220336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503755 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.003 local terms energy: -161.938442 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.649 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -595.500394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664584 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.257 local terms energy: -158.897095 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.591 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442931 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.005 local terms energy: -154.450031 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -577.877564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364743 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.004 local terms energy: -158.237105 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -570.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252931 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.002 local terms energy: -145.157281 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -561.482350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062274 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.006 local terms energy: -142.965304 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -514.639979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.290355 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.491 local terms energy: -134.473733 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -552.449989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.741111 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.060 local terms energy: -141.980588 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -612.203593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275968 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.001 local terms energy: -167.975893 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647070 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.000 local terms energy: -161.278184 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760350 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.006 local terms energy: -161.719964 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.525757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655782 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.183 local terms energy: -155.187677 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.783 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.773097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033642 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.014 local terms energy: -156.712537 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.911 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -577.676771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928417 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.007 local terms energy: -147.942724 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -580.778057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071702 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.294 local terms energy: -159.569920 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.165427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582771 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.004 local terms energy: -141.886470 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -552.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963908 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.006 local terms energy: -140.833866 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -500.940065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.460338 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -131.162 Base-Backbone interact. energy: 1.501 local terms energy: -136.163501 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.520 (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: 301 Temperature: 0.900000 Total energy: -610.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380943 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -178.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.341567 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.248151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481481 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.005 local terms energy: -168.679230 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.336266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383875 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -164.327320 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.048 (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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -595.974492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.484999 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.290 local terms energy: -157.290612 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -588.891940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132285 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.002 local terms energy: -164.339232 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611206 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.003 local terms energy: -141.879205 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -570.348603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497860 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -148.470506 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -557.285469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504707 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.002 local terms energy: -145.001577 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -45.992 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -541.311787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898948 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.007 local terms energy: -133.790707 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -47.343 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -451.034788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.647850 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -122.745 Base-Backbone interact. energy: 0.058 local terms energy: -121.316203 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 6.613 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665740 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -168.144 Base-Backbone interact. energy: 1.402 local terms energy: -160.153391 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.278 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.811066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353597 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.212 local terms energy: -159.811177 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.450 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -595.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767352 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.851219 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.590 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -596.899583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049549 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.003 local terms energy: -150.290594 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -571.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994335 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.005 local terms energy: -153.444320 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -579.550190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742387 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.004 local terms energy: -154.616691 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017667 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.004 local terms energy: -146.297963 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -555.434502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526498 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.252 local terms energy: -144.574975 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -555.637993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893901 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.002 local terms energy: -132.550715 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -47.365 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -488.333423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900910 (E_RNA) where: Base-Base interactions energy: -368.780 where: short stacking energy: -128.468 Base-Backbone interact. energy: 2.714 local terms energy: -124.834462 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.524500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636572 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.002 local terms energy: -164.976680 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.373640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483276 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.435 local terms energy: -161.653160 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.204 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -596.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.580133 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -164.899 Base-Backbone interact. energy: 0.724 local terms energy: -170.926688 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -596.925953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123934 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.002 local terms energy: -156.168958 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -588.198164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521023 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.216 local terms energy: -164.755257 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926105 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.294 local terms energy: -147.457184 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -573.241970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500680 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.239 local terms energy: -157.227498 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.712 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -565.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562627 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.000 local terms energy: -149.384704 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -543.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.439243 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.003 local terms energy: -134.375980 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -492.582194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611966 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.677 local terms energy: -124.302189 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -607.973565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274799 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.041 local terms energy: -159.716895 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.342 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -605.299255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387526 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.751729 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.950184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088179 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.004 local terms energy: -159.769819 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -587.775315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178098 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.002 local terms energy: -157.378674 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.092669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437656 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.002 local terms energy: -154.983688 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.391 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -571.406798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718816 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.123 local terms energy: -149.192124 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453059 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -146.197359 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -560.133076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555507 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -138.524863 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -51.193 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -526.187649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.187649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751545 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.219 local terms energy: -127.303997 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -486.058945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108151 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.532 local terms energy: -133.389130 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340867 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -170.708397 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -600.565350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732227 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -166.854358 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -606.223065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321493 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.002 local terms energy: -168.182888 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.256557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344872 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.003 local terms energy: -159.113118 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.297 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.993517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398320 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.042 local terms energy: -155.680783 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -582.338957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615366 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.005 local terms energy: -150.272261 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -571.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463339 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.004 local terms energy: -152.016528 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -542.203289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410791 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.011 local terms energy: -130.768047 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -562.171692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489029 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.003 local terms energy: -139.263264 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.703 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -484.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050833 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.811 local terms energy: -130.750397 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.878310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398384 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.130 local terms energy: -169.990291 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -608.658299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768787 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.042 local terms energy: -169.316080 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -52.319 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -600.209565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564901 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.002 local terms energy: -167.038369 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -580.304091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486010 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.002 local terms energy: -149.704736 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.112 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: 306 Temperature: 1.100000 Total energy: -586.379525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638461 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.757035 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -576.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869284 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.000 local terms energy: -153.527260 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -574.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222488 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.002 local terms energy: -150.732267 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -567.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573210 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -158.811 Base-Backbone interact. energy: 0.127 local terms energy: -149.363108 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -553.799624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269860 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.002 local terms energy: -141.323417 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -479.246778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.246778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063451 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -123.232 Base-Backbone interact. energy: 4.848 local terms energy: -129.599263 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.077526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364502 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.004 local terms energy: -164.892455 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.483 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -613.298358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.298358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640901 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.003 local terms energy: -169.868138 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -597.827804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.827804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018022 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.709211 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -584.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870274 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.004 local terms energy: -155.846770 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.638777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160493 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.635 local terms energy: -150.891678 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -576.701379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987105 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -144.291691 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -566.503144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861745 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -139.449491 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.801461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947950 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.633 local terms energy: -140.433116 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -556.547642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897181 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.002 local terms energy: -139.974795 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -506.339455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105158 (E_RNA) where: Base-Base interactions energy: -367.751 where: short stacking energy: -134.019 Base-Backbone interact. energy: 2.913 local terms energy: -147.043796 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.965239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.965239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.056656 (E_RNA) where: Base-Base interactions energy: -450.068 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.006 local terms energy: -165.982084 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -604.968349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425608 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -166.286410 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.457 (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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -601.218975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528995 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.048 local terms energy: -162.759759 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.360801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514104 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.000 local terms energy: -156.304807 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.261 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -585.000280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314912 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.009 local terms energy: -153.976669 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.826 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: 308 Temperature: 1.150000 Total energy: -575.508892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968927 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.399 local terms energy: -149.399164 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -569.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973292 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.001 local terms energy: -151.062548 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -567.733546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243421 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.589 local terms energy: -152.942710 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -546.577719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.739872 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -146.351 Base-Backbone interact. energy: 0.170 local terms energy: -144.979962 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -47.670 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -492.617150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478055 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.757 local terms energy: -132.015364 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.494374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719594 (E_RNA) where: Base-Base interactions energy: -448.490 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.228453 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.875 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -602.375397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588084 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.635774 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.775 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.778853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793130 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.000 local terms energy: -165.947882 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -600.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984726 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.003 local terms energy: -160.088929 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.007668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384808 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.005 local terms energy: -148.160136 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.680460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166769 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.180243 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -581.942600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533659 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.003 local terms energy: -149.920449 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -557.270918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348979 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.013 local terms energy: -140.539234 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -47.819 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -543.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.890691 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.009 local terms energy: -136.673525 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -477.023097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.011507 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.125 local terms energy: -108.324831 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.752540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.752540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.859395 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.123 local terms energy: -165.107931 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.492342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727414 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.223556 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -610.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214318 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -172.365561 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -604.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735190 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.000 local terms energy: -163.604186 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -590.690107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.867600 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -158.643921 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.630215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040957 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.015 local terms energy: -150.862949 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -574.487839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708382 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.005 local terms energy: -147.907637 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.148 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.156530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470787 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.016 local terms energy: -142.289319 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -547.630413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992012 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.295 local terms energy: -138.336092 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -478.566541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.566541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.224423 (E_RNA) where: Base-Base interactions energy: -366.773 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.368 local terms energy: -118.082776 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.917102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014703 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.012 local terms energy: -165.237510 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.735 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.855015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320218 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -169.827366 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.574239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867852 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -158.153417 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168290 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.001 local terms energy: -156.793701 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -588.892941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475896 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.003 local terms energy: -161.679353 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.178880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633906 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.014 local terms energy: -157.577236 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.682 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.924655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363875 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.240 local terms energy: -147.542490 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -48.602 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: 311 Temperature: 1.250000 Total energy: -566.328113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710008 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.019 local terms energy: -151.188966 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.820332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082184 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.002 local terms energy: -144.954120 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -484.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435110 (E_RNA) where: Base-Base interactions energy: -361.421 where: short stacking energy: -131.986 Base-Backbone interact. energy: 3.429 local terms energy: -127.443390 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.427 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -616.854771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.892533 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.001 local terms energy: -174.995096 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -606.006476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217789 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.084661 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.892 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481368 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.239 local terms energy: -158.855974 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.716866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897197 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -164.704807 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -578.658604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943904 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -146.493308 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -588.656176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843391 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.000 local terms energy: -157.329042 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -571.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859090 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -160.905 Base-Backbone interact. energy: 0.107 local terms energy: -148.008062 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -548.468251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514473 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.011 local terms energy: -135.101847 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -555.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584559 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.598 local terms energy: -131.161800 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -480.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461364 (E_RNA) where: Base-Base interactions energy: -363.350 where: short stacking energy: -131.447 Base-Backbone interact. energy: 0.344 local terms energy: -118.455417 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 1.140 (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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -613.462798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749986 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.000 local terms energy: -166.827596 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.568429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.811008 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.001 local terms energy: -162.305411 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.911 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -582.204776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576509 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.018 local terms energy: -157.816852 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.172 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -596.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483931 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.002 local terms energy: -166.118533 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.720 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -586.687492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114485 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.051 local terms energy: -155.982069 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.951973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298371 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.128 local terms energy: -157.802868 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -567.121645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248131 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.005 local terms energy: -147.634715 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -545.857292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.857292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639516 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.013 local terms energy: -135.631093 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -556.608459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.608459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083198 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.003 local terms energy: -139.714855 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -492.016541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157249 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -142.388 Base-Backbone interact. energy: 1.029 local terms energy: -129.890899 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 4.141 (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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -617.510642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.510642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.628794 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.001 local terms energy: -171.033755 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.231464 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -166.094 Base-Backbone interact. energy: 0.359 local terms energy: -172.616060 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.838876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.217302 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.002 local terms energy: -160.674314 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.501 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: 314 Temperature: 1.050000 Total energy: -589.679757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808349 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.002 local terms energy: -152.658664 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -587.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.073356 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.002 local terms energy: -163.359801 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.146067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265593 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.004 local terms energy: -156.831213 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.754 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -562.402260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007733 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.002 local terms energy: -149.482718 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -540.134301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.781276 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.099 local terms energy: -138.722140 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -539.755078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352284 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.051 local terms energy: -132.668313 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -497.077295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.077295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.836708 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -143.194 Base-Backbone interact. energy: 1.649 local terms energy: -122.104689 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -611.799908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926986 (E_RNA) where: Base-Base interactions energy: -450.288 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.638393 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.595895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709633 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.006 local terms energy: -163.896727 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -594.848644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140626 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.281 local terms energy: -158.148884 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190094 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.002 local terms energy: -159.311723 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -587.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830010 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.001 local terms energy: -151.652393 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.022804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882975 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.002 local terms energy: -163.596583 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -578.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020050 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.008 local terms energy: -155.112859 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.602 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: 315 Temperature: 1.250000 Total energy: -536.941471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415053 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.749 local terms energy: -139.936456 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -553.512034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.803992 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.131 local terms energy: -141.847525 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -488.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.907011 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -133.043 Base-Backbone interact. energy: 4.123 local terms energy: -128.129686 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.502233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598537 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.008 local terms energy: -164.745098 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.986 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.821358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240996 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.000 local terms energy: -164.210445 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -601.561878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608125 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -155.852839 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -596.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438766 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.272506 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.492667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871191 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.006 local terms energy: -154.930180 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.751999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124131 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.000 local terms energy: -153.580309 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -570.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393387 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.001 local terms energy: -141.043227 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -547.419257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.419257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953710 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.002 local terms energy: -149.720514 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -567.814110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477174 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.052 local terms energy: -144.251634 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -51.384 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -488.475876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342745 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -130.002 Base-Backbone interact. energy: 3.058 local terms energy: -130.902806 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -617.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.872191 (E_RNA) where: Base-Base interactions energy: -450.071 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.125 local terms energy: -167.676597 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -611.328135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.328135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445299 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -167.543673 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818408 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -162.646551 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.446 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -594.904785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985177 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -167.237 Base-Backbone interact. energy: 0.482 local terms energy: -158.928709 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.086 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -589.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203232 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.467348 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -584.387943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.387943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653181 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.695918 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.121 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -564.911027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297901 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.003 local terms energy: -144.774126 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -566.488112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619835 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.002 local terms energy: -145.375525 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -562.765387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354206 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.002 local terms energy: -138.766649 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.920 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -485.575246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825583 (E_RNA) where: Base-Base interactions energy: -357.868 where: short stacking energy: -139.059 Base-Backbone interact. energy: 1.018 local terms energy: -130.975641 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -615.272830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407976 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.002 local terms energy: -164.947455 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310442 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.003 local terms energy: -160.758670 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.874 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: 318 Temperature: 1.000000 Total energy: -591.632976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975874 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.160 local terms energy: -158.967913 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -593.861510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419488 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.289 local terms energy: -155.338975 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.131293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347625 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.325 local terms energy: -153.212132 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -48.675 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -583.146681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443293 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -145.969067 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.665 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: 318 Temperature: 1.200000 Total energy: -576.569666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.569666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740498 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.017 local terms energy: -143.945479 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -558.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265194 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.489 local terms energy: -154.167680 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.997 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -560.561707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103598 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -149.393500 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.478 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -488.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334402 (E_RNA) where: Base-Base interactions energy: -360.423 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.740 local terms energy: -128.171272 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.630058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724211 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.001 local terms energy: -164.702898 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -596.260547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639488 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -160.127014 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -594.176957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.176957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384548 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.001 local terms energy: -149.385652 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -581.884244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127098 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.011 local terms energy: -153.676100 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -579.922452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194324 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.004 local terms energy: -157.572006 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.234263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.412488 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -152.287663 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -580.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753045 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.002 local terms energy: -149.704180 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.709 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -561.927755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334812 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.001 local terms energy: -142.987907 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -554.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629341 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.157 local terms energy: -140.334715 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.852 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -493.720630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732866 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -139.414 Base-Backbone interact. energy: 1.204 local terms energy: -130.337475 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.318272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.399288 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -178.783 Base-Backbone interact. energy: -0.000 local terms energy: -160.969010 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.204840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577216 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -158.284188 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -594.703043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045928 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.243 local terms energy: -155.310233 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -596.004043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870664 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.165 local terms energy: -162.826369 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -586.648600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850894 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.012 local terms energy: -153.911099 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.460 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.640300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910586 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.412 local terms energy: -157.264445 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479859 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.157 local terms energy: -145.907494 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -560.566216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071210 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.284 local terms energy: -144.925806 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.658 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -488.764808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971047 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -139.171 Base-Backbone interact. energy: -1.239 local terms energy: -110.530672 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -562.310954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727287 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.001 local terms energy: -141.269977 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.364 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.565822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.565822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931023 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.124 local terms energy: -164.845536 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.765897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002422 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.122 local terms energy: -164.511228 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.258 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: 321 Temperature: 1.000000 Total energy: -589.243234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637772 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.218 local terms energy: -159.988152 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -590.579187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699637 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.156 local terms energy: -156.128774 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -587.112646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257713 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.398446 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.254831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572350 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.556684 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -573.196491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348071 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.000 local terms energy: -144.782559 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -555.440182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884544 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.002 local terms energy: -144.626516 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -502.197229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.197229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395653 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.506 local terms energy: -121.475032 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -546.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449566 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.000 local terms energy: -140.167786 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.403016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500540 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.000 local terms energy: -171.611595 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.751 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -597.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859011 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.008 local terms energy: -165.769018 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.203631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327699 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -156.874465 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -589.667627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229598 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.007 local terms energy: -153.951676 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -576.222122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456946 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.166 local terms energy: -154.105643 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.614402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083273 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.005 local terms energy: -151.057125 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.469 (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: 322 Temperature: 1.200000 Total energy: -562.818231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252292 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.005 local terms energy: -139.100371 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.797 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -584.823227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219651 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.022 local terms energy: -145.873165 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.887727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098697 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -133.700179 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -49.242 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -489.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975601 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.030 local terms energy: -117.221666 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.561515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638195 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.000 local terms energy: -163.848833 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.529 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -596.875818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986074 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.000 local terms energy: -160.130762 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.995 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -596.913507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225912 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.004 local terms energy: -166.741379 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.952057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120470 (E_RNA) where: Base-Base interactions energy: -445.954 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.001 local terms energy: -143.165541 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -581.085854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310480 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.003 local terms energy: -158.727657 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -578.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892547 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.248740 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -560.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449874 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -154.448 Base-Backbone interact. energy: 2.276 local terms energy: -150.455556 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -560.430605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165899 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.004 local terms energy: -147.161414 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -547.261232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815531 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.214 local terms energy: -149.172788 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.056 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -489.095355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.000255 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.728 local terms energy: -142.666302 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -619.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.460409 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.003 local terms energy: -171.156203 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506934 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.000 local terms energy: -161.682412 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.090 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -595.647445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744903 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -157.523172 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -586.580484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766568 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.006 local terms energy: -148.930398 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.457085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709353 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.575 local terms energy: -150.506529 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.095189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313296 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.165 local terms energy: -144.470853 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -575.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763466 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -151.787463 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -564.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190639 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -163.455 Base-Backbone interact. energy: 2.356 local terms energy: -150.791403 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -542.460506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.460506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.047445 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.002 local terms energy: -133.579627 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -46.760 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -498.834620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693565 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -136.608 Base-Backbone interact. energy: 1.628 local terms energy: -120.472407 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225779 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.002 local terms energy: -165.820113 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -53.005 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -608.331800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530372 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.003 local terms energy: -166.163771 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -595.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910576 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -156.586004 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.804 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.359623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484328 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.010 local terms energy: -159.770151 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -581.764163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187456 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.001 local terms energy: -158.741608 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -578.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214969 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.527 local terms energy: -153.478915 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.818841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350146 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.001 local terms energy: -150.321980 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -564.801731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070601 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.006 local terms energy: -151.548338 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -562.137705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436463 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.004 local terms energy: -143.048956 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -497.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311750 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.840 local terms energy: -128.214839 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -614.615555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.615555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.915292 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.158 local terms energy: -167.713956 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -610.868729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.868729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226851 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.005 local terms energy: -165.766753 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488596 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -169.990 Base-Backbone interact. energy: 2.409 local terms energy: -159.404199 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.244 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.933896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174089 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.003 local terms energy: -162.409771 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -581.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239063 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.004 local terms energy: -153.314448 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -566.568851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.277063 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.045 local terms energy: -153.275690 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -569.930978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281689 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -160.698 Base-Backbone interact. energy: 0.167 local terms energy: -149.672968 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -560.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311181 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.165 local terms energy: -139.551206 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.449 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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -496.996873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233375 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -138.946 Base-Backbone interact. energy: 1.384 local terms energy: -121.802360 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -552.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849567 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.002 local terms energy: -139.471089 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.941 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473118 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.037 local terms energy: -162.052692 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223179 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.009 local terms energy: -167.748726 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -602.696695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820139 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.122 local terms energy: -165.336402 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.418 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -580.223678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429817 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.002 local terms energy: -145.361560 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -581.711251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009016 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -149.092044 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830125 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.002 local terms energy: -145.230167 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -572.677231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786478 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.002 local terms energy: -144.522713 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -51.295 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -566.400150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988843 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.003 local terms energy: -149.221480 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -500.659793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438834 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -132.445 Base-Backbone interact. energy: 2.882 local terms energy: -134.870491 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -36.138 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -562.402429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680078 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.122 local terms energy: -134.575327 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -47.387 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -622.968270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.968270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.133780 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.010 local terms energy: -176.172258 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -52.582 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -601.087713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380834 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.001 local terms energy: -162.064654 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.988380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406743 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.000 local terms energy: -153.505729 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.886644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089513 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -150.345327 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.504026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942437 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.506524 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -590.242775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323798 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -157.072285 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -562.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121699 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.019 local terms energy: -143.811137 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -567.837317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396195 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -144.215823 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -563.776734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977101 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.020 local terms energy: -136.401565 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -498.310451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.310451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181090 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.150 local terms energy: -119.137481 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.570771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783512 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.002 local terms energy: -171.216166 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561045 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.128 local terms energy: -159.680485 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -598.984601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117964 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -157.577178 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.600853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992905 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.005 local terms energy: -159.498285 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.485 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: 329 Temperature: 1.100000 Total energy: -579.211725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325937 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.001 local terms energy: -153.166850 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -571.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375926 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.574 local terms energy: -156.790792 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -577.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687743 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -168.327 Base-Backbone interact. energy: 0.708 local terms energy: -154.934626 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.365 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -572.943015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561647 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.216 local terms energy: -156.288907 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -46.829 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.785388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811534 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.002 local terms energy: -145.518844 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -484.317556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.468668 (E_RNA) where: Base-Base interactions energy: -357.414 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.464 local terms energy: -129.590631 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.463029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729076 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.007 local terms energy: -166.835412 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.266 (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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.523763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718049 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.004 local terms energy: -155.882230 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.782852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162746 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.035 local terms energy: -155.812922 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -586.551353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973368 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.002 local terms energy: -141.313282 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -51.091 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.128851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672098 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.000 local terms energy: -156.387680 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.825722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076608 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -141.872098 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -565.499912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709586 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.002 local terms energy: -150.017796 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -557.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615139 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.003 local terms energy: -149.717454 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -561.134865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.608499 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.000 local terms energy: -147.528969 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -489.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958230 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.988 local terms energy: -122.666794 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.841 (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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.279600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.279600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430546 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.004 local terms energy: -169.713743 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.126392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314470 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.003 local terms energy: -159.424097 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.188 (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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -590.105425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691447 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.296 local terms energy: -154.425583 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -592.058958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139980 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -163.873610 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -579.986064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274661 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.008 local terms energy: -154.393266 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -567.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355147 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -148.375001 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.522 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -566.575774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938038 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.017 local terms energy: -149.787824 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -50.530 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: 331 Temperature: 1.250000 Total energy: -556.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219021 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.005 local terms energy: -148.799763 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -568.219199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441975 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -165.448 Base-Backbone interact. energy: 0.198 local terms energy: -148.457128 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -495.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.628710 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -137.190 Base-Backbone interact. energy: 0.348 local terms energy: -133.457096 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -40.128 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.990586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.990586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051370 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.000 local terms energy: -167.408275 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -49.898 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198580 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.002 local terms energy: -165.204332 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666899 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.163 local terms energy: -162.108534 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -584.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829207 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.003 local terms energy: -155.645702 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.227 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -594.348398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835149 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.731 local terms energy: -154.933049 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -569.234084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294487 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.318 local terms energy: -152.213130 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -565.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238710 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.070 local terms energy: -145.002965 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -558.403772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884107 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -140.738864 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.602 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -557.306068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.306068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565860 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.007 local terms energy: -149.017680 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -486.990720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821908 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -130.181 Base-Backbone interact. energy: 0.267 local terms energy: -140.544077 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.766371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.792114 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.244 local terms energy: -159.231412 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.803 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -599.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037235 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.000 local terms energy: -161.810342 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.342500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371424 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.889116 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.427 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.866150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957926 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.175 local terms energy: -159.071222 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.834 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -596.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464686 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.000 local terms energy: -157.461583 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -582.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302628 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.006 local terms energy: -162.211634 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -564.094340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.094340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238297 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.001 local terms energy: -148.400939 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -569.358830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992867 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.016 local terms energy: -144.747234 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -48.562 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: 333 Temperature: 1.300000 Total energy: -555.576877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844931 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.002 local terms energy: -147.237341 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.044 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -491.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889623 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.892 local terms energy: -130.521450 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.278748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402492 (E_RNA) where: Base-Base interactions energy: -452.136 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.265383 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548537 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.003 local terms energy: -160.906432 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.832 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.484013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628936 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.382197 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -52.010 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -590.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440552 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.014 local terms energy: -160.651959 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.309 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.209916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682937 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.002 local terms energy: -152.842811 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -579.382518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890207 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.036 local terms energy: -148.867726 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -574.283089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414925 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -163.508 Base-Backbone interact. energy: 3.398 local terms energy: -148.793756 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -561.665491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888931 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -155.774 Base-Backbone interact. energy: 0.165 local terms energy: -146.013975 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -497.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703529 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -146.150 Base-Backbone interact. energy: 0.169 local terms energy: -118.271732 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -40.593 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -550.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031549 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.006 local terms energy: -141.449674 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -48.518 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.179418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184929 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.200227 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.742 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -601.398006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561911 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.238 local terms energy: -161.804131 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.812 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: 335 Temperature: 1.000000 Total energy: -607.445108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596494 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.005 local terms energy: -160.305468 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -596.960514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042070 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.042 local terms energy: -165.280421 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -597.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880992 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.903641 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -585.356987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692363 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.009 local terms energy: -150.626834 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -572.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761242 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.002 local terms energy: -151.805230 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.660518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482978 (E_RNA) where: Base-Base interactions energy: -404.966 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.515784 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -470.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.502374 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -139.710 Base-Backbone interact. energy: 5.523 local terms energy: -116.659159 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.268 (S_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: 335 Temperature: 1.350000 Total energy: -551.939323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155108 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.214 local terms energy: -133.712425 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.215 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -617.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.252917 (E_RNA) where: Base-Base interactions energy: -447.602 where: short stacking energy: -173.236 Base-Backbone interact. energy: 0.368 local terms energy: -170.018473 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.052149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212340 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.000 local terms energy: -161.915746 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -587.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907960 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.616 local terms energy: -152.313658 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -598.735902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969346 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.005 local terms energy: -163.054893 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.232 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -593.427575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522857 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.003 local terms energy: -164.233616 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -573.110671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.110671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.565516 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.002 local terms energy: -153.587146 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.118 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -577.882858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399657 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.159 local terms energy: -142.086674 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269710 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.087 local terms energy: -143.310243 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -555.522364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220498 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.207 local terms energy: -145.093912 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -465.638101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248757 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.205 local terms energy: -110.866172 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.505675 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.010 local terms energy: -166.261485 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.137197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310169 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.000 local terms energy: -158.175652 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.152 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393324 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.141 local terms energy: -164.080906 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -52.442 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -589.900654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204501 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.000 local terms energy: -156.053493 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.304 (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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -583.665772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926109 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.056 local terms energy: -150.253406 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -582.504758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839741 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.006 local terms energy: -165.442256 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -564.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537293 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -146.416733 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -558.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951607 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.626 local terms energy: -149.812212 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -541.004849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514265 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.615 local terms energy: -134.690463 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -492.484288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.633545 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -143.220 Base-Backbone interact. energy: 3.152 local terms energy: -123.896408 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.357747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731434 (E_RNA) where: Base-Base interactions energy: -450.093 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.011 local terms energy: -159.627909 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553832 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.002 local terms energy: -158.545669 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.344735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594378 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.000 local terms energy: -159.063777 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -585.830045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048812 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.005 local terms energy: -154.234662 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -583.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998134 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.000 local terms energy: -151.754737 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.722755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998378 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.026 local terms energy: -149.326461 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -580.380623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660998 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.294 local terms energy: -153.741421 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -561.327628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.431014 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.788 local terms energy: -140.673131 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.050 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -507.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468430 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.521 local terms energy: -136.956014 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.943 (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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -539.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.083793 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.159 local terms energy: -126.423867 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.369426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609983 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -167.535238 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.086238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258153 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.006 local terms energy: -165.391884 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -598.228745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508229 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.002 local terms energy: -153.633250 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -590.615337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880351 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.000 local terms energy: -155.914646 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -576.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529571 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -153.626800 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -581.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086888 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -163.677628 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -578.290275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033334 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.219 local terms energy: -145.549722 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -553.961745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.961745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348689 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.006 local terms energy: -140.150850 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -488.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593855 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.388 local terms energy: -132.730967 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.477 (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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -536.076463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830708 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.020 local terms energy: -133.218127 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -605.093392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149312 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.009 local terms energy: -162.357756 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.790217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979285 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.002 local terms energy: -167.014431 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820045 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.006 local terms energy: -154.033412 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -571.161380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477831 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.000 local terms energy: -157.752069 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -46.266 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -575.514982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855215 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.446734 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.217315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614573 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -143.193551 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -45.774 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -565.270441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791440 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -151.672041 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.393 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -545.228757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465304 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.014 local terms energy: -144.381655 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -541.245987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.554461 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.268 local terms energy: -125.638457 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -479.906507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.906507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505031 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -136.862 Base-Backbone interact. energy: 0.124 local terms energy: -125.925236 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.860 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -611.278788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405019 (E_RNA) where: Base-Base interactions energy: -446.718 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.002 local terms energy: -164.685097 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -615.028742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.028742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.114411 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.000 local terms energy: -165.247521 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.889286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394069 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.004 local terms energy: -168.961909 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -595.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982856 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.006 local terms energy: -157.869903 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.961 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.242996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630940 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.140 local terms energy: -143.463011 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -582.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300059 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.294 local terms energy: -153.786196 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -564.240913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535327 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.002 local terms energy: -145.828577 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -552.272082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499705 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.002 local terms energy: -138.140249 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -554.656519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948126 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.005 local terms energy: -143.794744 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -472.490941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.490941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.055704 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.625 local terms energy: -121.740271 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507637 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.002 local terms energy: -165.927675 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.838 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -602.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202005 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.451 local terms energy: -162.185952 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.323709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342500 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.003 local terms energy: -153.599602 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -595.391174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693584 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.074 local terms energy: -163.163549 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.140590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298870 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.002 local terms energy: -152.476897 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.264 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -567.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771689 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.044 local terms energy: -142.676966 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -46.993 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -571.266532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430054 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.003 local terms energy: -147.286318 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -562.139381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323989 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.002 local terms energy: -142.243704 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -553.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449654 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.722 local terms energy: -147.253843 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.184 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -482.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.119828 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -130.968 Base-Backbone interact. energy: 0.447 local terms energy: -121.339280 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.508688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.508688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.551506 (E_RNA) where: Base-Base interactions energy: -454.250 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.300921 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -51.152 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -615.083763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.083763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196112 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.002 local terms energy: -167.346293 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.772532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917196 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.002 local terms energy: -160.819530 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.473126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721583 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -146.378014 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -587.418153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607981 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.926605 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.227 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -581.025328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.025328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272113 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.000 local terms energy: -162.575829 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.255311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933839 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.004 local terms energy: -150.960784 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -557.712497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755723 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -141.140039 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -569.055533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561162 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.165 local terms energy: -148.211722 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -453.981708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.981708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.332249 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -125.795 Base-Backbone interact. energy: 1.664 local terms energy: -118.376334 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.889384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294168 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.002 local terms energy: -167.677768 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.948305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132810 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.008 local terms energy: -161.263587 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -599.584458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914331 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.641829 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.334134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527388 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.000 local terms energy: -158.980933 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.715443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492058 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.003 local terms energy: -160.954512 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.914793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119526 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.002 local terms energy: -145.635956 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -560.773293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948956 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.650 local terms energy: -141.430314 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.619 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -552.774860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697008 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -142.749371 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -562.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548408 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -144.069838 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.726 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -481.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659944 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -137.377 Base-Backbone interact. energy: 6.674 local terms energy: -130.893314 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -36.044 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -617.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.251338 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.000 local terms energy: -172.441190 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.517694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.517694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712855 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.006 local terms energy: -162.973463 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.904 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -605.071332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153872 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.004 local terms energy: -160.851356 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.874 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123476 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.575 local terms energy: -153.300228 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060073 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.002 local terms energy: -159.153611 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.296 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -568.524862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588461 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.004 local terms energy: -151.148766 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.382 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -571.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626043 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -145.825913 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.007 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -561.582740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012238 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.240 local terms energy: -149.496703 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -532.403160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939321 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.003 local terms energy: -138.954722 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -499.077436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428329 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.193 local terms energy: -141.228802 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.677792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.677792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812968 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.002 local terms energy: -163.333271 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.116 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: 346 Temperature: 0.950000 Total energy: -607.708715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927027 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.000 local terms energy: -161.211331 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.664266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192191 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.011 local terms energy: -153.984323 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -591.444555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663869 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.004 local terms energy: -161.486706 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.070 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.509300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784705 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.002 local terms energy: -156.722118 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.080 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -592.027427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338877 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.428349 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -552.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418132 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.041 local terms energy: -142.589565 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -549.076342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401900 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -147.792908 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.126 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: 346 Temperature: 1.300000 Total energy: -534.940011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.840275 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.043 local terms energy: -140.880356 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -482.794675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.794675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922176 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -132.184 Base-Backbone interact. energy: 1.265 local terms energy: -118.408318 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -617.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.532254 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -172.358296 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -602.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226213 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.009695 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -593.194425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431795 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.002 local terms energy: -161.879650 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -598.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152221 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.004 local terms energy: -161.430402 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.982 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: 347 Temperature: 1.100000 Total energy: -567.342787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004136 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.131 local terms energy: -150.037610 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506094 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.010 local terms energy: -152.968689 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -576.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447912 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.896461 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -546.811037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075688 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.003 local terms energy: -137.783878 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -554.738459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066044 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.001 local terms energy: -144.500451 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -490.004022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.004022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935501 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -149.796 Base-Backbone interact. energy: 2.741 local terms energy: -122.325387 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.501845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846788 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.126224 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.867097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121830 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -162.300983 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.352 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: 348 Temperature: 1.000000 Total energy: -595.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902146 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.216048 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.542435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737402 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.006 local terms energy: -160.056193 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.991201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.269785 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.004 local terms energy: -152.754946 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.862 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: 348 Temperature: 1.150000 Total energy: -586.583061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690774 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.175 local terms energy: -148.833956 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -554.513334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690682 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.162 local terms energy: -144.191627 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -579.134334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554533 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.232004 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -49.778 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -545.373838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642777 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.474 local terms energy: -145.399975 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -475.408683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971541 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -135.816 Base-Backbone interact. energy: 1.855 local terms energy: -122.452446 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.879820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941009 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.001 local terms energy: -165.161316 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -608.523437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749667 (E_RNA) where: Base-Base interactions energy: -452.783 where: short stacking energy: -176.948 Base-Backbone interact. energy: -0.005 local terms energy: -156.741681 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.226 (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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -598.195553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586716 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.007 local terms energy: -161.032107 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -608.115532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401747 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.000 local terms energy: -168.117682 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.818 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -578.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072209 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.283 local terms energy: -147.699968 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -558.625475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928033 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -159.395 Base-Backbone interact. energy: 0.237 local terms energy: -147.239939 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -568.219100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487789 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -160.260 Base-Backbone interact. energy: 0.197 local terms energy: -146.980505 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.741 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: 349 Temperature: 1.250000 Total energy: -567.374036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717414 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.854294 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466738 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.002 local terms energy: -140.866437 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.541 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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -466.471829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.471829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286393 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -137.762 Base-Backbone interact. energy: 2.517 local terms energy: -114.352592 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -34.771 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -612.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710750 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.000 local terms energy: -160.043584 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.494939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153287 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -164.572517 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -601.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368060 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.002 local terms energy: -162.444710 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.533 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.149732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281348 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.000 local terms energy: -153.604383 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.606 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -576.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816392 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.001 local terms energy: -149.860121 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -574.638434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777101 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.004 local terms energy: -139.117461 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.810066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104583 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.002 local terms energy: -136.838288 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -561.807831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662861 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -139.546112 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -554.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992608 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.162 local terms energy: -152.200694 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -476.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.145161 (E_RNA) where: Base-Base interactions energy: -351.668 where: short stacking energy: -130.594 Base-Backbone interact. energy: 2.365 local terms energy: -128.841760 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.148 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.659168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.696776 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.390711 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.038 (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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -598.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626474 (E_RNA) where: Base-Base interactions energy: -448.125 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.001 local terms energy: -150.500270 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.619 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.745677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.080253 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.124 local terms energy: -161.712507 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223731 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.734 local terms energy: -149.994611 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -583.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966525 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.002 local terms energy: -153.874512 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -583.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157441 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -168.822 Base-Backbone interact. energy: 0.383 local terms energy: -147.374779 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -562.301378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989457 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.013 local terms energy: -146.873759 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -557.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536548 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -136.589682 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -553.026843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.026843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344809 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.008 local terms energy: -138.393321 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -472.125909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.125909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.190059 (E_RNA) where: Base-Base interactions energy: -353.138 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.080 local terms energy: -122.978823 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.275324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418504 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.002 local terms energy: -161.456438 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -611.485318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722559 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.280 local terms energy: -170.741137 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.600243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990831 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.047 local terms energy: -167.809016 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -589.574305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732909 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.742 local terms energy: -146.961420 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -598.150066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449727 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.226 local terms energy: -160.478168 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -50.880 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960781 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -155.025006 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -561.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221816 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -152.736 Base-Backbone interact. energy: 0.201 local terms energy: -155.449685 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -562.546548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244202 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.003 local terms energy: -150.538240 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -480.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400919 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.179 local terms energy: -123.098550 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -534.959948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347742 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -146.274 Base-Backbone interact. energy: 0.423 local terms energy: -138.441197 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.043 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.235112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325985 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.927954 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -595.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722746 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.270014 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.634 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831785 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.000 local terms energy: -155.527659 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.194 (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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.438179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562096 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.004 local terms energy: -158.421325 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -585.914016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150210 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.001 local terms energy: -155.060522 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -575.925599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243208 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.000 local terms energy: -157.236913 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -583.607596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008173 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.004 local terms energy: -151.105442 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.669 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -569.374556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721498 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.123 local terms energy: -154.221787 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -494.466611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192755 (E_RNA) where: Base-Base interactions energy: -375.788 where: short stacking energy: -137.374 Base-Backbone interact. energy: 6.466 local terms energy: -125.870284 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -534.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.398405 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.015 local terms energy: -126.365124 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -46.281 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.251159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363766 (E_RNA) where: Base-Base interactions energy: -449.131 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.042 local terms energy: -158.190485 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.056 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.010425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281771 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.942795 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.451756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697875 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.002 local terms energy: -158.104688 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -52.742 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -582.380695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697446 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.157 local terms energy: -156.588443 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -595.190299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637934 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.402 local terms energy: -157.613661 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -581.996810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508985 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.007 local terms energy: -150.444775 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.717 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -574.526696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592647 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.803586 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -558.698421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436252 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.004 local terms energy: -144.203193 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -548.724324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072608 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.009 local terms energy: -139.607908 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -463.518155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829069 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -129.749 Base-Backbone interact. energy: 2.854 local terms energy: -123.185471 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.373885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676575 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.002 local terms energy: -170.266097 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.038621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190323 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.005 local terms energy: -160.639230 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -589.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560728 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.003 local terms energy: -158.753653 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -604.047016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146938 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.114342 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -52.094 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -589.660199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749628 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.333925 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -574.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755166 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.291 local terms energy: -155.493858 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -576.360243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.360243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959239 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.371134 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.853 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -555.412666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.650125 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.003 local terms energy: -136.611382 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.237 (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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -552.789402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941012 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.002 local terms energy: -154.039822 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -471.052492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.052492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258079 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.047 local terms energy: -115.533139 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -35.755 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -610.650320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871031 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -164.159382 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.135 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395754 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.066 local terms energy: -164.360162 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.268 (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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -601.561283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739211 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.000 local terms energy: -167.367708 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.548487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204647 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.021 local terms energy: -157.606605 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -591.957663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347678 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -157.381902 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.200432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.200432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527368 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.008 local terms energy: -151.670828 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -567.018127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493221 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -147.036530 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -564.339969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062923 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.000 local terms energy: -149.305374 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -545.865937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212213 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -156.265 Base-Backbone interact. energy: 0.370 local terms energy: -134.941530 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.337 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -475.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.796473 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -135.137 Base-Backbone interact. energy: 0.670 local terms energy: -124.300569 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 3.042 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.533036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667605 (E_RNA) where: Base-Base interactions energy: -446.808 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.005 local terms energy: -156.854781 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.514 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.104952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397974 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -161.898939 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.920 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -595.525742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894341 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.771545 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -602.678622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067196 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -164.081646 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708019 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.042 local terms energy: -152.508448 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -577.845565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.845565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037200 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.042 local terms energy: -152.211826 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -562.855535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575415 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.002 local terms energy: -149.665472 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.720 (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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -548.243718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425432 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.005 local terms energy: -125.405618 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -549.125195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724268 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.006 local terms energy: -128.279620 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -482.366139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.366139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.446282 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -125.574 Base-Backbone interact. energy: 1.319 local terms energy: -132.913581 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.126 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.978847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.978847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.048184 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.008 local terms energy: -165.493338 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.466 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: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -604.017493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387860 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.008 local terms energy: -162.601489 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -598.977952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195261 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.002 local terms energy: -155.536451 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.349 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -597.996339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317776 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.000 local terms energy: -161.560308 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -586.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300259 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -173.322 Base-Backbone interact. energy: 2.890 local terms energy: -147.384863 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.128147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669947 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.412 local terms energy: -153.168525 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -567.456307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794420 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.014 local terms energy: -152.865220 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.943 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -568.824784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863848 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.157 local terms energy: -148.100671 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -47.521 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -544.536839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881099 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -151.612 Base-Backbone interact. energy: 0.365 local terms energy: -139.357328 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -477.356833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.356833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.379226 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -138.585 Base-Backbone interact. energy: 8.211 local terms energy: -116.655330 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.032306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328959 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.003 local terms energy: -171.056221 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.798 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -598.644621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127529 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.032 local terms energy: -162.087276 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.638 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.588378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.588378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122080 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.003 local terms energy: -165.403535 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.534 (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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986572 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -165.534303 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.290 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -592.002700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206453 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.000 local terms energy: -167.709331 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.706 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997204 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.822851 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -50.491 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -583.380221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674144 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.717572 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -566.571108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934187 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -139.808042 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -540.009611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478252 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.021 local terms energy: -138.615845 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.188 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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -466.571092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.571092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.378961 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.330 local terms energy: -119.936346 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.826562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.041909 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.000 local terms energy: -165.742268 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.735339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068535 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.261 local terms energy: -161.951927 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.883513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136456 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -175.666 Base-Backbone interact. energy: -0.122 local terms energy: -154.369313 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148957 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.010 local terms energy: -158.665414 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.004252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355497 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.412 local terms energy: -149.582656 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455224 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.460009 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.305067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732692 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -160.295 Base-Backbone interact. energy: 0.388 local terms energy: -154.694160 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -563.587715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999203 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.003 local terms energy: -152.406870 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -548.080820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455181 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.015 local terms energy: -135.708069 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -465.200633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269581 (E_RNA) where: Base-Base interactions energy: -332.619 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.125 local terms energy: -137.525241 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.933530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.274396 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.003 local terms energy: -165.336417 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -601.454381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796575 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.310 local terms energy: -164.001046 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -606.348435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567077 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.000 local terms energy: -167.272378 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -574.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097280 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.002 local terms energy: -143.033209 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.627 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -591.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901872 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.005 local terms energy: -159.214466 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831902 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.004 local terms energy: -150.253392 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -579.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897244 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.615 local terms energy: -152.193694 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -566.619971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242182 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.003 local terms energy: -141.786441 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -549.056983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439162 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.001 local terms energy: -138.338084 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.504 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -473.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093074 (E_RNA) where: Base-Base interactions energy: -352.792 where: short stacking energy: -128.789 Base-Backbone interact. energy: 2.228 local terms energy: -125.529105 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.261956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.261956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639318 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -176.743 Base-Backbone interact. energy: -0.002 local terms energy: -160.267496 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.550634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801368 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.005 local terms energy: -165.783406 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -51.792 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.842934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883347 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.123 local terms energy: -154.034794 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -591.464763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746482 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.001 local terms energy: -156.056516 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -590.207404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299424 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.002 local terms energy: -155.426347 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -574.442129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097824 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.002 local terms energy: -142.690308 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.225262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379973 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.607 local terms energy: -154.008860 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -562.070989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476036 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.687953 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -45.943 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -556.921761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186342 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -139.342297 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -479.684158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.039938 (E_RNA) where: Base-Base interactions energy: -360.037 where: short stacking energy: -126.207 Base-Backbone interact. energy: -1.711 local terms energy: -124.594828 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 6.356 (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: 363 Temperature: 0.900000 Total energy: -602.574314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758582 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.010 local terms energy: -164.407346 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -598.747313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986509 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.226006 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.635 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -592.677716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871569 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.004 local terms energy: -166.450909 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.057571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362899 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.003 local terms energy: -157.120559 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.819497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241354 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.576 local terms energy: -155.093158 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -566.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993099 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.000 local terms energy: -152.462821 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.598 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: 363 Temperature: 1.200000 Total energy: -586.934586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020109 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.002 local terms energy: -153.731468 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.425 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -548.194902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594667 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.001 local terms energy: -144.963926 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -559.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256885 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.002 local terms energy: -143.056439 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -465.880658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.880658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655405 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.341 local terms energy: -125.742717 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.113592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236700 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.129 local terms energy: -170.918869 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.942656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005701 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.002 local terms energy: -156.386274 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -596.663606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833023 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.216 local terms energy: -154.321492 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -599.314550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559584 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.240 local terms energy: -162.765228 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.403251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883314 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.008 local terms energy: -163.531988 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.640 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -580.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999773 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.156 local terms energy: -153.258064 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -575.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885460 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.156 local terms energy: -157.548790 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -546.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555584 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.003 local terms energy: -135.558434 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -549.873454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383781 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.299 local terms energy: -150.100952 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.763 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -488.585277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.585277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.679432 (E_RNA) where: Base-Base interactions energy: -355.468 where: short stacking energy: -136.618 Base-Backbone interact. energy: 1.045 local terms energy: -139.541387 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -604.506409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922286 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.126 local terms energy: -159.351530 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -608.217989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227557 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.004 local terms energy: -162.977737 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416581 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.000 local terms energy: -163.390005 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -581.293357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687159 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.002 local terms energy: -158.722743 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -579.064216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530594 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.001 local terms energy: -144.930896 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -586.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910067 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -156.503725 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.894 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -578.129198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456253 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.246 local terms energy: -153.502304 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -560.087188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018257 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.003 local terms energy: -153.045588 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -540.659207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.068417 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.002 local terms energy: -142.015361 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -488.790363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663500 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -129.587 Base-Backbone interact. energy: 2.753 local terms energy: -130.147105 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -613.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803288 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -169.009698 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696355 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.000 local terms energy: -163.548958 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.989 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.246850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475265 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.653179 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.185 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872873 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -157.201703 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.165225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430423 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -149.708574 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.610 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -560.159976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450612 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.014 local terms energy: -142.615014 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.914 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: 366 Temperature: 1.200000 Total energy: -558.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707774 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.017 local terms energy: -150.490175 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -568.654611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235010 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.177 local terms energy: -143.642709 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -507.641129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165005 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.584 local terms energy: -132.460478 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -517.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.507238 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.009 local terms energy: -129.868633 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.632 (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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.111764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247497 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.186384 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.573 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: 367 Temperature: 0.950000 Total energy: -614.057562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703001 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -169.283189 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -595.490597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575209 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.003 local terms energy: -154.077124 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.846 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.515513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846459 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.002 local terms energy: -153.610977 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -586.171112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388145 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.002 local terms energy: -152.264712 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.308682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441570 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.006 local terms energy: -149.713760 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.410788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693705 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.003 local terms energy: -152.460148 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.216 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -555.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175715 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -136.002291 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.833 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: 367 Temperature: 1.300000 Total energy: -483.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498375 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.381 local terms energy: -122.576663 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -518.602153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100258 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.052 local terms energy: -128.236789 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.920359 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.006 local terms energy: -163.936381 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.076464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076649 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.001 local terms energy: -156.149216 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.236510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537183 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.027862 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.464256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022828 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.002 local terms energy: -163.273699 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.056 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: 368 Temperature: 1.100000 Total energy: -588.114650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614906 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -158.271635 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.789 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -581.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959390 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.375125 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.995 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -564.739174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869042 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.004 local terms energy: -136.140674 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -551.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095896 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.005 local terms energy: -147.252126 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -45.054 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -540.333994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782214 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.034 local terms energy: -135.021800 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -486.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.830745 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -124.944 Base-Backbone interact. energy: 0.142 local terms energy: -145.256127 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -42.787 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.099512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141961 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.042 local terms energy: -163.166822 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -610.061980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214034 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.000 local terms energy: -169.109451 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -604.000603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161030 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.001 local terms energy: -166.270043 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -50.179 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -594.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762852 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.149 local terms energy: -156.958051 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -567.779671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342183 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.001 local terms energy: -152.227005 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.868 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -568.803475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994838 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.045 local terms energy: -143.930219 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.948 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: 369 Temperature: 1.200000 Total energy: -566.183134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448791 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.006 local terms energy: -147.900465 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -564.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493009 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -159.431 Base-Backbone interact. energy: 0.108 local terms energy: -146.705148 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -549.866278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323882 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.021 local terms energy: -141.249211 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -509.191422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.850391 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -147.973 Base-Backbone interact. energy: 0.626 local terms energy: -133.757279 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -43.207 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.348123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.348123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.447652 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.157 local terms energy: -176.543996 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.841097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989709 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.041 local terms energy: -161.475835 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.855 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.350561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613965 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.043 local terms energy: -163.737870 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.383640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758690 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.002 local terms energy: -156.365029 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -591.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326341 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.005 local terms energy: -153.822046 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -576.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811178 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.006 local terms energy: -147.104958 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -570.715195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075850 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.002 local terms energy: -150.257089 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -50.370 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: 370 Temperature: 1.250000 Total energy: -553.011549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.160292 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.290 local terms energy: -136.756179 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.895 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -558.114105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.676464 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.005 local terms energy: -149.883840 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -511.530987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.009016 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -145.167 Base-Backbone interact. energy: 8.338 local terms energy: -129.236775 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -39.260 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877646 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.009 local terms energy: -164.565799 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -605.645147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.130250 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.002 local terms energy: -159.929573 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -597.739164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973052 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.005 local terms energy: -163.410201 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.599 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.992437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190054 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.000 local terms energy: -152.369449 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.005 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.562419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847169 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.003 local terms energy: -159.849034 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.717 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: 371 Temperature: 1.150000 Total energy: -577.969896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559445 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.005 local terms energy: -154.499308 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -570.707115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806304 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.002 local terms energy: -148.185551 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.334 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -567.140019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427608 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -158.367 Base-Backbone interact. energy: 1.112 local terms energy: -153.598451 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.244467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.618138 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -151.228 Base-Backbone interact. energy: 2.489 local terms energy: -138.003321 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -514.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.158786 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.394 local terms energy: -126.978960 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.955042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339296 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.004 local terms energy: -168.744742 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.565484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.613408 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.055 local terms energy: -161.203782 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.753419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983035 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.003 local terms energy: -155.176644 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.196 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: 372 Temperature: 1.050000 Total energy: -585.942511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203986 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.402 local terms energy: -152.615195 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -590.064910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354550 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.245694 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -590.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205966 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.001 local terms energy: -163.875092 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -579.742937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038540 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.006 local terms energy: -151.879293 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -575.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726218 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.002 local terms energy: -158.912608 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.207 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -563.774250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073657 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.007 local terms energy: -149.654150 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -496.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.545134 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.617 local terms energy: -125.974053 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.987 (S_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: 373 Temperature: 0.900000 Total energy: -615.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.029751 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.004 local terms energy: -167.034914 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.289341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635902 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.000 local terms energy: -159.467326 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.923118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272617 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.000 local terms energy: -154.560585 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.349 (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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.516174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843274 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.003 local terms energy: -158.062966 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.872 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -585.857088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113150 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.002 local terms energy: -147.666881 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -576.533457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718445 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.906813 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.735685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484524 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.001 local terms energy: -154.756702 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -566.185077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498230 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.575 local terms energy: -142.221760 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.225 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -551.851702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212934 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.003 local terms energy: -147.979187 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.361 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -492.919125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.523230 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.425 local terms energy: -124.138364 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.892 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.544174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906726 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -168.404750 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.521285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776254 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.528 local terms energy: -163.463073 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -601.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355368 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.269 local terms energy: -166.660410 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.107 (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: 374 Temperature: 1.050000 Total energy: -583.212093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607767 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.042 local terms energy: -149.218402 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.685214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005142 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.725724 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.544 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: 374 Temperature: 1.150000 Total energy: -578.034744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.034744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400932 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.238 local terms energy: -158.085405 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.986123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153198 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.012 local terms energy: -142.275945 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -573.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579251 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -146.343518 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703810 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.010 local terms energy: -129.025434 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -480.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106598 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -123.751 Base-Backbone interact. energy: -1.001 local terms energy: -125.035140 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -611.207700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638958 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.007 local terms energy: -169.082550 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -603.465761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556359 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.043 local terms energy: -165.144532 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.329683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998342 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.003 local terms energy: -157.109204 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.842 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.191405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401908 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -157.874717 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -51.468 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: 375 Temperature: 1.100000 Total energy: -587.244852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569403 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.239 local terms energy: -154.670583 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -576.550522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146576 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.006 local terms energy: -152.542754 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -572.767691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245206 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -151.841288 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -555.241126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.241126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040784 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.002 local terms energy: -144.247317 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.588 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -524.218784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.218784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.934965 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.258 local terms energy: -135.672432 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -47.939 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -489.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608658 (E_RNA) where: Base-Base interactions energy: -364.497 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.354 local terms energy: -125.757558 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.390565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.537298 (E_RNA) where: Base-Base interactions energy: -450.089 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.002 local terms energy: -157.446713 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.265595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832503 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.553864 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -51.322 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -596.607333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876632 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.006 local terms energy: -172.360287 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.959 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.632089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895246 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.042 local terms energy: -163.581702 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.910460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274570 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.253 local terms energy: -157.363160 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -52.175 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -580.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323256 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.002 local terms energy: -149.351174 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.448 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -573.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223877 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.769905 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.251 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.627358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782589 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.001 local terms energy: -138.254415 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -542.918748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150048 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.001 local terms energy: -141.903067 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -45.897 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -496.480331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031553 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -129.033 Base-Backbone interact. energy: 0.976 local terms energy: -131.287812 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.297328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.556279 (E_RNA) where: Base-Base interactions energy: -447.607 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.000 local terms energy: -165.948964 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -604.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721568 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.001 local terms energy: -167.040723 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.246497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853622 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -166.493773 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.487 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.136223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465304 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.002 local terms energy: -156.713666 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808620 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -149.735940 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -579.703312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817245 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -148.325253 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -559.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957760 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.002 local terms energy: -143.612402 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -539.026689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128133 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.004 local terms energy: -121.317423 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.965 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -559.783719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039331 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.926 local terms energy: -148.028871 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -505.583063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.583063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025342 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.427 local terms energy: -124.448427 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.642687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.004034 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.001 local terms energy: -164.710934 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -600.830613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928311 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.317192 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -604.747547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.747547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098466 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.001 local terms energy: -161.553969 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.344596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561927 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.007 local terms energy: -153.066436 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.518677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613077 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -149.798808 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -579.929584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029092 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -161.967 Base-Backbone interact. energy: 1.576 local terms energy: -156.078513 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.848 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.673886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905781 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.002 local terms energy: -145.878645 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -555.884940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271191 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.015 local terms energy: -142.448957 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -497.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718946 (E_RNA) where: Base-Base interactions energy: -378.656 where: short stacking energy: -139.853 Base-Backbone interact. energy: 2.028 local terms energy: -122.091019 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -536.900299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180104 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.052 local terms energy: -133.165258 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -44.112 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -613.195799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.195799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413210 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.001 local terms energy: -168.055449 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -614.207508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.256767 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.042 local terms energy: -167.048918 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -52.338 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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -604.474285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570575 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.704500 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -593.364901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133750 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.004 local terms energy: -169.120619 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.415683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661711 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.592 local terms energy: -152.855725 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.950195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368597 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.000 local terms energy: -148.844157 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -578.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495677 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.011 local terms energy: -147.394851 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -512.615365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131257 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.549 local terms energy: -127.867660 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -43.347 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -542.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309570 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.002 local terms energy: -145.316913 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -547.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665041 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.131 local terms energy: -144.669069 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.995521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.263240 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.000 local terms energy: -164.747861 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.874 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.257253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.257253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760085 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.002 local terms energy: -173.803859 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.933 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.049468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534417 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.011 local terms energy: -164.151936 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -592.007217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329082 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.002 local terms energy: -162.755767 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -580.802952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085769 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.158 local terms energy: -155.882454 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -569.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711711 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.000 local terms energy: -157.506913 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.206 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -526.213106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790496 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -144.202 Base-Backbone interact. energy: 0.264 local terms energy: -128.240600 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -570.943156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172186 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.006 local terms energy: -141.110889 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -44.862 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -538.246914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784554 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.004 local terms energy: -138.900242 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -46.938 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -532.116597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840982 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.004 local terms energy: -140.016201 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -608.308747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618541 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.000 local terms energy: -161.487619 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -603.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461772 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.246019 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.230 (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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.781651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859248 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -164.549174 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.842398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161373 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.000 local terms energy: -157.733214 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -591.100141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518257 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.008 local terms energy: -158.120469 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.418 (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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -577.164572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530796 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -157.535 Base-Backbone interact. energy: 0.389 local terms energy: -158.035267 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.237 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -535.223534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.559062 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -147.477 Base-Backbone interact. energy: 1.593 local terms energy: -134.852887 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -548.759628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970564 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.021 local terms energy: -142.821174 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.623 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: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -563.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702743 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.575 local terms energy: -147.090347 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.396 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: 381 Temperature: 1.350000 Total energy: -534.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636507 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.054 local terms energy: -130.317702 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -614.337765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.337765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471573 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.007 local terms energy: -166.120536 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243137 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.002 local terms energy: -151.693874 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -606.321340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415354 (E_RNA) where: Base-Base interactions energy: -452.342 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.072515 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -583.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094179 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.001 local terms energy: -157.041493 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.005 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -592.158829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.158829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646318 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.000 local terms energy: -161.253861 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.487 (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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.160923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.160923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231100 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.002 local terms energy: -155.696938 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.616 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.407931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.407931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582592 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.060 local terms energy: -137.797040 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -525.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940684 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.091 local terms energy: -145.314656 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -565.551976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897295 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.163 local terms energy: -147.991436 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.819 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: 382 Temperature: 1.350000 Total energy: -558.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967734 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.005 local terms energy: -142.925536 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -615.976274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.976274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.196125 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.123 local terms energy: -173.911395 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.849448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032881 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.042 local terms energy: -164.326723 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -590.556651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654033 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.008 local terms energy: -149.382313 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.448113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809974 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.100205 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -581.412131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774154 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.002 local terms energy: -151.905856 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.362 (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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -557.480293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793525 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.012 local terms energy: -136.397916 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -567.027611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996202 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.003 local terms energy: -143.945345 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.984 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -561.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668022 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.005 local terms energy: -142.341639 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -518.509686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458705 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.748 local terms energy: -129.057293 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.949 (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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -530.004397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283635 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.213 local terms energy: -146.097572 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.545440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.545440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765964 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.000 local terms energy: -171.004068 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.868951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101270 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.046 local terms energy: -167.842662 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.402177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481295 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.002 local terms energy: -145.240352 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.314380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558072 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.002 local terms energy: -157.173266 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047405 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.208 local terms energy: -150.831358 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.120 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: 384 Temperature: 1.150000 Total energy: -575.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703938 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.007 local terms energy: -149.842608 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.559 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -558.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092675 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.016 local terms energy: -150.303639 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -559.155425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478784 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.047 local terms energy: -139.526245 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -49.187 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -551.490556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956034 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.291 local terms energy: -128.913020 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -516.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118189 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -145.694 Base-Backbone interact. energy: 0.454 local terms energy: -120.302407 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -39.362 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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.059044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.207916 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.000 local terms energy: -165.386911 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -612.114221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555776 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.000 local terms energy: -172.162517 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.987 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: 385 Temperature: 1.000000 Total energy: -605.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474205 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -169.836541 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -580.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965046 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.016 local terms energy: -154.799346 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.257 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -590.661334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951851 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.001 local terms energy: -149.866223 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -46.550 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: 385 Temperature: 1.150000 Total energy: -564.810240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274371 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.030 local terms energy: -144.398672 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -565.529591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336786 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -161.387 Base-Backbone interact. energy: 1.342 local terms energy: -148.998776 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -571.366999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663166 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.004 local terms energy: -136.656550 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.299 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -547.488992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129242 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.002 local terms energy: -139.059382 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -496.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474319 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -138.927 Base-Backbone interact. energy: 0.304 local terms energy: -130.968708 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -41.276 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -613.890282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941158 (E_RNA) where: Base-Base interactions energy: -451.395 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.003 local terms energy: -162.543676 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.135 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: 386 Temperature: 0.950000 Total energy: -605.095913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.095913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334126 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.001 local terms energy: -164.152188 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -600.165370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559456 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.002 local terms energy: -165.826906 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.227179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730577 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.021 local terms energy: -161.137475 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -590.349268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618779 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -168.286 Base-Backbone interact. energy: 0.155 local terms energy: -154.002489 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -565.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102249 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.007 local terms energy: -149.351055 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -51.932 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -573.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203801 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.003 local terms energy: -152.294403 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.877 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -568.901076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356608 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.005 local terms energy: -154.404936 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.972 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -550.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180023 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.001 local terms energy: -142.108563 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -488.337234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.888813 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -138.384 Base-Backbone interact. energy: 3.489 local terms energy: -114.808811 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -5.721 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -610.579216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744439 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.002 local terms energy: -165.121884 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.204791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488491 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.001 local terms energy: -164.256214 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.503056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978939 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.001 local terms energy: -166.552743 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988737 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.002 local terms energy: -152.490071 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -585.083907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497062 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.244 local terms energy: -151.138355 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.996673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221755 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -140.824958 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -575.782383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207372 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.017 local terms energy: -147.184974 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -564.324114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755271 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.043 local terms energy: -140.456943 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -48.319 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -561.371692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666237 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.009 local terms energy: -142.482354 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -508.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981508 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -148.435 Base-Backbone interact. energy: 1.923 local terms energy: -121.367613 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -616.327803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.327803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367692 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.908092 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.184615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392874 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.001 local terms energy: -161.320501 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.004486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194171 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.826467 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.046324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420937 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.000 local terms energy: -159.977818 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.375 (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: 388 Temperature: 1.100000 Total energy: -576.073849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560391 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -162.316 Base-Backbone interact. energy: 0.757 local terms energy: -151.285846 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.976129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010183 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.042 local terms energy: -147.022856 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.034 (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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -569.471270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790540 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.003 local terms energy: -145.193022 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -560.931696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274665 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.004 local terms energy: -144.798304 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -538.314551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595099 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.008 local terms energy: -134.546949 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -482.266216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317952 (E_RNA) where: Base-Base interactions energy: -360.000 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.062 local terms energy: -126.387417 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.404766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549040 (E_RNA) where: Base-Base interactions energy: -447.929 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.000 local terms energy: -159.835785 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.560604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936225 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.003 local terms energy: -158.336772 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379779 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.697272 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.910 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -596.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834112 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.041 local terms energy: -157.553950 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.041 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -585.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843727 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.123 local terms energy: -154.480324 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.542 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: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.517364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859939 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.005 local terms energy: -142.662739 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.026 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -562.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414071 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.009 local terms energy: -141.974124 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -561.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721221 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.039 local terms energy: -147.952746 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -549.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706535 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.002 local terms energy: -139.288389 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -500.633318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.633318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.746816 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.245 local terms energy: -129.034789 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.355616 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.674606 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -600.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166117 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.042 local terms energy: -159.943701 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.309831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497335 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.003 local terms energy: -166.984123 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -595.456692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868276 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -156.457650 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -589.136006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356085 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.046 local terms energy: -161.789138 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -572.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839432 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.156 local terms energy: -160.194197 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -564.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542890 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.253 local terms energy: -143.670781 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -567.021636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582233 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.024 local terms energy: -149.189476 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -559.810544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221262 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.003 local terms energy: -155.551280 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.760 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -509.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043416 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -143.854 Base-Backbone interact. energy: 0.052 local terms energy: -126.346585 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.166611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395161 (E_RNA) where: Base-Base interactions energy: -446.478 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.240 local terms energy: -161.677236 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -608.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341697 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.177 local terms energy: -167.117465 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.590 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -590.779982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107937 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.009 local terms energy: -158.044276 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.830 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -591.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991462 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.780353 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -590.239088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598556 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.588 local terms energy: -165.818095 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.810 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -575.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072178 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.436 local terms energy: -154.576912 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.666835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439164 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.002 local terms energy: -149.677447 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -561.807971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306489 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.072 local terms energy: -149.722339 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -548.746548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932910 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -154.909 Base-Backbone interact. energy: 0.181 local terms energy: -136.618979 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.844 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -481.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.702706 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.368 local terms energy: -123.497988 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981867 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.000 local terms energy: -163.932062 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.279589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499170 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.951354 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.258 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.360624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.444370 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.073 local terms energy: -156.232915 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.334087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702318 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.003 local terms energy: -148.866068 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -595.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458211 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.003 local terms energy: -169.623784 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -50.428 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -582.976258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.257423 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.005 local terms energy: -151.404255 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -580.747987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211361 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.003 local terms energy: -151.622085 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -560.818419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344608 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.030 local terms energy: -152.867539 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -555.007539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.007539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187888 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.015 local terms energy: -138.427333 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -46.354 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -492.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.659696 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -138.776 Base-Backbone interact. energy: -1.400 local terms energy: -128.694283 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.158662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737411 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.002 local terms energy: -169.689735 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.687 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -597.105921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296404 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.004 local terms energy: -159.909003 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.924 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -604.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525195 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.298 local terms energy: -170.407077 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -597.553556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839197 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.001 local terms energy: -159.220626 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -594.526185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754395 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.604219 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -587.174117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904025 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.001 local terms energy: -166.524692 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -572.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654580 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.002 local terms energy: -154.547886 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -558.523285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806094 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.002 local terms energy: -151.628055 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -564.310835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436525 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.009 local terms energy: -145.603312 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.350 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -487.876370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070291 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.870 local terms energy: -115.773583 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.194 (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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.781502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075750 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.002 local terms energy: -161.823043 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080481 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.852600 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -605.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162958 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.647500 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -592.110245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543341 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.996099 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -584.288771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571351 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.002 local terms energy: -146.945584 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -581.614946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156373 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -149.623396 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.833 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.133330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384192 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.003 local terms energy: -155.888037 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -559.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952918 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.016 local terms energy: -142.373425 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.795 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -559.349287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808106 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.318 local terms energy: -146.052427 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -513.264924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.824742 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -141.478 Base-Backbone interact. energy: 1.113 local terms energy: -136.785677 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455767 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.258821 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -603.095945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179034 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.677166 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.681937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062997 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.122 local terms energy: -164.024268 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -597.983110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101432 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.043 local terms energy: -157.747463 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.739756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915954 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.020 local terms energy: -152.407499 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -583.452534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915957 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.001 local terms energy: -152.179065 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.838409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957983 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.009 local terms energy: -151.702904 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -562.443875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976172 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.005 local terms energy: -145.427327 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -48.481 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -547.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534825 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.021 local terms energy: -139.375770 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.288 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -486.339540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.455351 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.084 local terms energy: -130.990799 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144317 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.001 local terms energy: -162.235496 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -613.894623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064979 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.000 local terms energy: -168.480685 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -601.881941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269822 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -166.901080 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -584.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600800 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.003 local terms energy: -138.255895 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.712 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -594.588107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789453 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.064 local terms energy: -164.167530 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.455 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -583.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034544 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.000 local terms energy: -153.339830 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -562.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889269 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.010 local terms energy: -151.139345 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -559.782309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993704 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.004 local terms energy: -137.662147 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.124 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -550.093314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530685 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -156.358 Base-Backbone interact. energy: 2.360 local terms energy: -139.158201 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -490.700063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.700063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740181 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.775 local terms energy: -124.692374 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010109 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.023 local terms energy: -156.000488 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -51.698 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.897903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302372 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.028 local terms energy: -161.717819 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.532628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693964 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.008 local terms energy: -171.688754 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.929 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -580.704351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997033 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.002 local terms energy: -142.988463 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -581.243243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763719 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.620 local terms energy: -157.387856 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.721 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -556.439409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821868 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -152.363 Base-Backbone interact. energy: 1.219 local terms energy: -149.907372 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -574.164969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418691 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.216793 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -562.581204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028221 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.003 local terms energy: -147.413746 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -560.212271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684712 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.123 local terms energy: -137.178698 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -488.241412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.806245 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -136.564 Base-Backbone interact. energy: 0.470 local terms energy: -123.407330 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -615.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.826920 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.002 local terms energy: -178.445854 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -50.108 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: 398 Temperature: 0.950000 Total energy: -599.351827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639737 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.004 local terms energy: -157.661186 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.445 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.540679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595586 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.004 local terms energy: -161.331904 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.225001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488987 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -159.975854 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.662 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.490977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794919 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.001 local terms energy: -150.452960 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -580.933266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179120 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -154.820923 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -581.637756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811314 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.719538 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -559.648158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783526 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.013 local terms energy: -148.592876 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.980 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -562.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446812 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.062 local terms energy: -147.441964 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.647 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -501.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541186 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.786 local terms energy: -126.736881 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -614.905024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.081881 (E_RNA) where: Base-Base interactions energy: -448.695 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.004 local terms energy: -166.382794 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -50.429 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: 399 Temperature: 0.950000 Total energy: -597.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.082818 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.123 local terms energy: -162.934300 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.656 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.304683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671947 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.005 local terms energy: -166.045812 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.267 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: 399 Temperature: 1.050000 Total energy: -576.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206071 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.242 local terms energy: -153.950730 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -49.120 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.329509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478128 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.004 local terms energy: -157.391733 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.164 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -582.722655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157861 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.042 local terms energy: -160.405632 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -560.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743687 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.002 local terms energy: -143.051534 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718109 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.011 local terms energy: -140.765425 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -49.383 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -539.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249805 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.112 local terms energy: -126.879551 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -477.679626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.679626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.860469 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -132.022 Base-Backbone interact. energy: 0.158 local terms energy: -131.443123 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -621.734463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.734463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.869404 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.041 local terms energy: -170.301039 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.461459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621826 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.006 local terms energy: -158.731134 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -597.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392681 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.003 local terms energy: -158.565408 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.816 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -596.550596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.550596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972399 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.002 local terms energy: -161.492353 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.690 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.066593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556918 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.006 local terms energy: -144.406968 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -567.496616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057556 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.578 local terms energy: -153.319834 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -569.734898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902073 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.595 local terms energy: -147.378593 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.167 (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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -562.993342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934754 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.008 local terms energy: -149.216867 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -541.921109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441548 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.005 local terms energy: -146.570569 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -46.864 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -482.525438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.525438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603305 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.722 local terms energy: -123.628741 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728798 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.122 local terms energy: -165.393870 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519416 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.001 local terms energy: -166.503361 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -52.171 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -597.003655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229102 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.471566 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -600.844466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000017 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.006 local terms energy: -167.334546 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.164432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333679 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -154.676 Base-Backbone interact. energy: 0.800 local terms energy: -160.192759 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -585.608070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931881 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.046 local terms energy: -161.329798 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.786 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -567.732321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138028 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.002 local terms energy: -155.058235 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -560.015657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393111 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -161.736 Base-Backbone interact. energy: 1.049 local terms energy: -145.863605 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -48.622 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -551.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780417 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.123 local terms energy: -143.399739 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -454.812479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508036 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -127.390 Base-Backbone interact. energy: 0.199 local terms energy: -113.034531 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -619.888559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.888559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.988705 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.000 local terms energy: -170.082367 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -597.887990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420127 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -167.020003 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -599.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101930 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.002 local terms energy: -155.235790 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -51.464 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -594.103685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408332 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -159.871087 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.957331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458316 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.290 local terms energy: -155.220744 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434192 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.044 local terms energy: -142.408453 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -558.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151302 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.005 local terms energy: -145.684331 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.712173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537990 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -138.777676 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.613 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -552.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651008 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.026 local terms energy: -136.571937 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -486.384428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.384428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.749448 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.247 local terms energy: -117.430445 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -622.296996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.296996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.631867 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -175.577 Base-Backbone interact. energy: -0.000 local terms energy: -174.209811 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -53.021 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486800 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.043 local terms energy: -157.546093 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279604 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.742097 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537099 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.001 local terms energy: -145.870080 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -47.881 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -591.668145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864877 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.004 local terms energy: -157.247214 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377711 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -165.433 Base-Backbone interact. energy: 0.460 local terms energy: -146.417414 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.291 (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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.260237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.260237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570702 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.000 local terms energy: -142.414099 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -555.333589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819554 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.219 local terms energy: -145.468320 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -557.612832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.272208 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.126 local terms energy: -142.009504 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.008 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -507.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052778 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.129 local terms energy: -120.850604 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -9.207 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.642 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -616.596630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.596630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007330 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.000 local terms energy: -174.937254 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -597.118098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349512 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.006 local terms energy: -159.718100 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.231 (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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245264 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -155.975191 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -51.421 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -584.245249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384152 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.006 local terms energy: -157.308363 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -45.784 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: 404 Temperature: 1.100000 Total energy: -580.300805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943156 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.003 local terms energy: -161.465080 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -582.600200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002926 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.128 local terms energy: -157.722745 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -554.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119806 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.020 local terms energy: -148.563024 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -540.618826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.618826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541169 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.242 local terms energy: -141.605514 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -567.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297064 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.518 local terms energy: -145.401818 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -476.252077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.252077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.285683 (E_RNA) where: Base-Base interactions energy: -353.246 where: short stacking energy: -124.879 Base-Backbone interact. energy: 3.236 local terms energy: -127.275995 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -611.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420613 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.001 local terms energy: -176.948949 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.442419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510274 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.684106 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -593.917738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096058 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.395 local terms energy: -154.248567 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.893008 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.133 local terms energy: -161.682862 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541488 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.015 local terms energy: -157.941602 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.865 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -563.610980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455636 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -158.536 Base-Backbone interact. energy: 1.665 local terms energy: -153.081236 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -46.797 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -565.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735760 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.004 local terms energy: -147.066308 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.242 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: 405 Temperature: 1.250000 Total energy: -553.617101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122200 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.001 local terms energy: -145.126568 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -45.296 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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -546.332411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.332411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118442 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.292 local terms energy: -142.420462 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -45.333 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -504.325588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.325588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106892 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -140.017 Base-Backbone interact. energy: 0.596 local terms energy: -130.101104 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -608.769038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835791 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.001 local terms energy: -163.311447 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.620 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: 406 Temperature: 0.950000 Total energy: -599.402415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.430330 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.003 local terms energy: -153.482851 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.482 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519533 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.002 local terms energy: -162.485103 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.664937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980315 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.002 local terms energy: -153.178902 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -569.314704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597503 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.345 local terms energy: -150.911409 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.573237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707501 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.004 local terms energy: -147.979390 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.124746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710589 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.002 local terms energy: -151.334806 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -559.989250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630152 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.003 local terms energy: -143.496434 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.430 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -559.518478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857536 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.169 local terms energy: -142.026127 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -490.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.174551 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -141.561 Base-Backbone interact. energy: 0.406 local terms energy: -116.202151 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.060687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.060687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290818 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.002 local terms energy: -167.708387 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -50.990 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739552 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.010 local terms energy: -159.723566 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.370942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449350 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.176228 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -597.184453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343233 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.002 local terms energy: -150.710896 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -573.846172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255724 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.096 local terms energy: -149.721491 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -573.203250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130429 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.002 local terms energy: -148.331996 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -571.584085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954297 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.123 local terms energy: -149.991907 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -574.468716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924947 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.001 local terms energy: -147.370930 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -52.012 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -556.301701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.301701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893974 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.003 local terms energy: -142.163117 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.830 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -493.377871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899337 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.169 local terms energy: -130.530976 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -604.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046005 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.739693 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.597 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -597.653146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889933 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.004 local terms energy: -155.705963 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636654 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.001 local terms energy: -154.213875 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.253325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519422 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.290 local terms energy: -156.545505 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.991 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170474 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.000 local terms energy: -155.703493 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.528 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: 408 Temperature: 1.150000 Total energy: -559.145145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742450 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.028 local terms energy: -145.438134 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.266885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765761 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.011 local terms energy: -145.317027 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -566.879677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406581 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.241 local terms energy: -144.412960 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -47.853 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.312741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583885 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.575 local terms energy: -145.934870 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -488.513285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724653 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -135.553 Base-Backbone interact. energy: 0.533 local terms energy: -131.891869 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -599.733992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885704 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.414 local terms energy: -161.553350 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.565 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189629 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.000 local terms energy: -163.271680 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -52.675 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562131 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.504839 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.097483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182019 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.367 local terms energy: -167.480777 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.715272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890668 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.011 local terms energy: -145.374586 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.816 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.743416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289976 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.131 local terms energy: -145.359236 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.179542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566272 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.002 local terms energy: -145.634845 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -570.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277788 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.014 local terms energy: -148.857205 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -555.029538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553473 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -145.853140 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -492.945585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.945585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.934689 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.209 local terms energy: -123.136864 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -609.802988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974699 (E_RNA) where: Base-Base interactions energy: -450.478 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.002 local terms energy: -159.571721 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.297938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690981 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.218 local terms energy: -163.118713 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.053432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510020 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.000 local terms energy: -152.401640 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -47.883 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -587.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074277 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.132 local terms energy: -153.138055 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -570.248200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.248200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693085 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.791 local terms energy: -149.977479 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -582.361552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644932 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.271375 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -572.981554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.981554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185334 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.534654 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -557.670538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835882 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.003 local terms energy: -141.686792 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -552.173170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489034 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.062007 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -458.291289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792741 (E_RNA) where: Base-Base interactions energy: -346.393 where: short stacking energy: -132.281 Base-Backbone interact. energy: -1.744 local terms energy: -116.656244 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 6.501 (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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -618.490955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.490955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.696224 (E_RNA) where: Base-Base interactions energy: -451.556 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.042 local terms energy: -167.097865 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -49.187 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.636043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718430 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.002 local terms energy: -158.880924 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.719002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.719002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805378 (E_RNA) where: Base-Base interactions energy: -447.004 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.041 local terms energy: -154.760016 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.947 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.721966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024154 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -150.245131 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -567.822667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028803 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.006 local terms energy: -143.145271 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.810 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -581.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269898 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.416 local terms energy: -147.669851 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -569.417329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521756 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.008 local terms energy: -144.512929 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.350 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -559.262582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652721 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.000 local terms energy: -141.787407 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -574.306382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420407 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.324 local terms energy: -149.856528 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -50.525 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -466.548442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.804936 (E_RNA) where: Base-Base interactions energy: -340.628 where: short stacking energy: -119.924 Base-Backbone interact. energy: 4.106 local terms energy: -134.282757 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.738764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.738764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860001 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.520 local terms energy: -168.573437 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -610.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.536715 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.048 local terms energy: -167.303974 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -606.550718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811893 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.001 local terms energy: -159.247259 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -592.977612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112035 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.211 local terms energy: -156.170457 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -579.404865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661215 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.009 local terms energy: -145.175704 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.223015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586228 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.002 local terms energy: -152.395268 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -579.880785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004043 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -154.199368 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.123 (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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -561.515502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793953 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.002 local terms energy: -141.366497 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -566.358419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783225 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.003 local terms energy: -158.628764 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -471.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754118 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -131.823 Base-Backbone interact. energy: 2.390 local terms energy: -114.801476 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.032561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359297 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.042 local terms energy: -165.812582 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.372206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584843 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.004 local terms energy: -164.912972 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560566 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -155.011278 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.689 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: 413 Temperature: 1.050000 Total energy: -588.608991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916401 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.778374 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -582.878687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244646 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.002 local terms energy: -157.989129 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.977 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: 413 Temperature: 1.150000 Total energy: -554.059948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470385 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.003 local terms energy: -152.067413 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -46.244 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -575.152864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423130 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.002 local terms energy: -155.560317 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.875 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -558.697742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198719 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.125 local terms energy: -149.952415 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.110 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -561.834419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244483 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.590 local terms energy: -141.557290 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -462.665729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234239 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.718 local terms energy: -116.855924 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -612.392436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.392436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.692335 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.002 local terms energy: -168.308024 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.156552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556576 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.000 local terms energy: -165.175044 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.047 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: 414 Temperature: 1.000000 Total energy: -594.340115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452676 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.376173 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -600.070499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186626 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.000 local terms energy: -160.541770 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.433 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -573.717787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010780 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.005 local terms energy: -148.843895 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -581.692361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.131959 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.014 local terms energy: -153.685119 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -576.148547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827482 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.000 local terms energy: -146.361939 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -561.301414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535573 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.003 local terms energy: -140.286560 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -540.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.654784 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.149 local terms energy: -131.480386 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -448.633359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.477477 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.004 local terms energy: -109.483752 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -618.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922277 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.082 local terms energy: -173.951461 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.532229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707569 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.002 local terms energy: -156.656117 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873024 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.060 local terms energy: -156.454983 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -573.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959244 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.157 local terms energy: -152.335696 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.476 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.522834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475446 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.122 local terms energy: -167.041659 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.943 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -583.355114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544861 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.000 local terms energy: -149.866217 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -580.003077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230648 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.734504 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -560.568824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760672 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.006 local terms energy: -142.086091 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -555.325973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479606 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.002 local terms energy: -145.256833 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -463.990424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.504469 (E_RNA) where: Base-Base interactions energy: -347.632 where: short stacking energy: -131.249 Base-Backbone interact. energy: 1.161 local terms energy: -119.034160 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -606.212313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563917 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.282 local terms energy: -169.487312 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532119 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.010 local terms energy: -161.236933 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -573.363920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650274 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.003 local terms energy: -139.376276 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.286 (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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -592.505270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.505270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.714184 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -159.785352 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -603.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268509 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -163.247758 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -587.646605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.963000 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.001 local terms energy: -162.101017 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -568.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749291 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.001 local terms energy: -149.021528 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -565.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637669 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.001 local terms energy: -142.138188 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -50.356 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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -557.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865566 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.001 local terms energy: -138.506942 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -46.773 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -484.527111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.527111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730255 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.734 local terms energy: -129.822519 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.203 (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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.359966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445240 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.125 local terms energy: -161.697109 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210556 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.291 local terms energy: -154.687121 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -593.369304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.369304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574584 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -150.405776 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -592.948000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094289 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.307636 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.831 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -578.680225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615004 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.016 local terms energy: -152.506003 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.935 (S_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: -580.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639156 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.002 local terms energy: -162.708532 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.816690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127668 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.001 local terms energy: -147.935228 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.472 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -552.826774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193891 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.139 local terms energy: -141.483368 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -46.775 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -550.672454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131362 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.209 local terms energy: -140.662513 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -471.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969821 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -128.893 Base-Backbone interact. energy: 0.988 local terms energy: -129.035655 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.732636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.016356 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.002 local terms energy: -166.174801 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.352360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574694 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.044 local terms energy: -148.422207 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.734 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -591.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538131 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.001 local terms energy: -157.670372 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.843532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160066 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.301 local terms energy: -155.897859 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -594.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994116 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.001 local terms energy: -154.529604 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.184 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -584.956987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029190 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.043 local terms energy: -156.216996 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.442232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531724 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.168 local terms energy: -156.471122 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.331373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851734 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.001 local terms energy: -138.908574 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -538.733630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022067 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.045 local terms energy: -129.415542 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -487.759114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.615710 (E_RNA) where: Base-Base interactions energy: -374.074 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.688 local terms energy: -115.229341 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838641 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.003 local terms energy: -170.386262 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.911952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.048473 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.002 local terms energy: -157.201372 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.492736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060894 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.002 local terms energy: -149.067843 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -581.413808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679703 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.005 local terms energy: -153.100333 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -584.376321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969486 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.003 local terms energy: -156.357990 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676940 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.042 local terms energy: -150.239935 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.666 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -573.613336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803469 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.003 local terms energy: -146.193806 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -558.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610629 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.009 local terms energy: -134.198616 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.457 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -562.607743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952242 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.293 local terms energy: -154.676300 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -517.894273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362810 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -145.263 Base-Backbone interact. energy: 3.477 local terms energy: -136.438533 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.640184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.640184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.844708 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.284 local terms energy: -165.554171 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.624774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748330 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.002 local terms energy: -163.529293 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.879377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039998 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.769505 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.774 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: 420 Temperature: 1.050000 Total energy: -586.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.436150 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.041 local terms energy: -147.916421 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.271 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -576.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488420 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -150.236646 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -563.178277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380995 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.005 local terms energy: -137.804953 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -572.488200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865653 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.000 local terms energy: -149.927126 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.905 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -553.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560784 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.440 local terms energy: -135.966962 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -565.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269815 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.002 local terms energy: -154.276262 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.781 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -491.410270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.057833 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.922 local terms energy: -111.888486 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.682488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.886847 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -177.786 Base-Backbone interact. energy: -0.004 local terms energy: -156.629631 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.602 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -610.983163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203793 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.001 local terms energy: -166.959991 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.149753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325075 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.240 local terms energy: -162.468318 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674219 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.478 local terms energy: -151.416279 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -575.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.389978 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.075 local terms energy: -147.019359 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -569.472782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712996 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.010 local terms energy: -146.797573 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.413945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055519 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.043 local terms energy: -140.402889 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -576.267949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783439 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.000 local terms energy: -150.357680 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -550.157963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589483 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.171 local terms energy: -135.537429 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -44.483 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -491.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260302 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.146 local terms energy: -123.059414 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.442604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.442604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.708203 (E_RNA) where: Base-Base interactions energy: -449.079 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.125 local terms energy: -163.503989 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -605.178138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697510 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.002 local terms energy: -163.601601 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.983 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123024 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.004 local terms energy: -157.334678 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.463 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.426923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723068 (E_RNA) where: Base-Base interactions energy: -435.843 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.011 local terms energy: -156.869518 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -586.957160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980019 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.292 local terms energy: -154.646421 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.762 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -583.884587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133620 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.022 local terms energy: -163.268748 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -583.258075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377091 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.699540 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.720 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.519466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622172 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.240 local terms energy: -147.631381 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.942 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -499.889397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.753754 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.936 local terms energy: -129.706981 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -553.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753189 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.008 local terms energy: -141.464217 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -48.721 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.305628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525122 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.002 local terms energy: -167.212764 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -615.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.352883 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.042 local terms energy: -171.219946 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -50.709 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -582.261478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653471 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.280 local terms energy: -151.903740 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -579.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681799 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.587 local terms energy: -150.078026 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -47.418 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -598.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119212 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.286 local terms energy: -156.542226 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -580.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781607 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.013 local terms energy: -140.997036 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.854 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -571.678743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279620 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.005 local terms energy: -144.940979 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -575.207446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576805 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.136 local terms energy: -156.595756 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -489.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107708 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.357 local terms energy: -122.794843 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -37.268 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -539.492592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938283 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.019 local terms energy: -131.606246 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -616.747991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.747991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774815 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.123 local terms energy: -163.715409 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -51.153 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251374 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -162.006600 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.729819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808168 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.002 local terms energy: -156.656993 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.226062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604557 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.239 local terms energy: -154.475657 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.382 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -587.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022994 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.042 local terms energy: -156.368904 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.764450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927528 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.001 local terms energy: -139.923726 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.609887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879231 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.002 local terms energy: -156.510432 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.255 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -552.748965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356505 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.002 local terms energy: -130.994340 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.501 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: 424 Temperature: 1.300000 Total energy: -557.662334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.662334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298317 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.003 local terms energy: -138.449637 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -484.793805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.793805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754542 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -130.667 Base-Backbone interact. energy: 4.662 local terms energy: -130.219182 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -614.591893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.591893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.794808 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -170.133901 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.306548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311766 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.020 local terms energy: -160.204043 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -604.604324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744419 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.330195 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.172611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344292 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.000 local terms energy: -154.577874 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.034 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -570.710881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947519 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.004 local terms energy: -149.412302 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.328694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820690 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.002 local terms energy: -150.493697 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.021 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: 425 Temperature: 1.200000 Total energy: -580.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683558 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.001 local terms energy: -150.948887 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -548.313386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996427 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.173 local terms energy: -129.077166 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -567.578820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682817 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.001 local terms energy: -144.212506 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.700 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -498.776076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.983357 (E_RNA) where: Base-Base interactions energy: -365.343 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.945 local terms energy: -133.695614 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -612.383555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846776 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.122 local terms energy: -167.372393 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -52.072 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -608.273586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.273586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.515028 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.002 local terms energy: -162.274568 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -601.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.984137 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.007 local terms energy: -165.579307 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.090 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735477 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.000 local terms energy: -145.979708 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148801 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -166.942 Base-Backbone interact. energy: 0.101 local terms energy: -159.455877 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -576.844628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042570 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.004 local terms energy: -157.826000 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -569.768178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014713 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.042 local terms energy: -147.429117 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.234 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -552.011395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342317 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.030 local terms energy: -133.408403 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -552.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410415 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.046 local terms energy: -147.836839 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -492.467570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015578 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -140.295 Base-Backbone interact. energy: 4.996 local terms energy: -132.387846 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.583399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.583399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772271 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.001 local terms energy: -167.057509 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -602.051020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179973 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.003 local terms energy: -164.147065 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.992 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -605.750266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893105 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.043 local terms energy: -162.763364 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.490 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: 427 Temperature: 1.050000 Total energy: -594.042591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290001 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.003 local terms energy: -154.247932 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788643 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.000 local terms energy: -151.216325 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.848 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: 427 Temperature: 1.150000 Total energy: -572.932055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247032 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.046 local terms energy: -141.553848 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -571.002186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222208 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.004 local terms energy: -150.356147 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.699 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -558.888202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379347 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.004 local terms energy: -130.829034 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -46.187 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -561.094908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389538 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.030 local terms energy: -142.143653 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -496.115183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737749 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -132.144 Base-Backbone interact. energy: 0.212 local terms energy: -128.226999 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -617.668651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.668651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.806167 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.000 local terms energy: -173.289957 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.654 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.840111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111520 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -167.621 Base-Backbone interact. energy: 0.214 local terms energy: -162.274968 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -601.418463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498915 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.001 local terms energy: -163.149961 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.635 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -590.568853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618737 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -156.715499 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -575.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953858 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -162.030 Base-Backbone interact. energy: 1.562 local terms energy: -151.765855 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.050 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: 428 Temperature: 1.150000 Total energy: -576.353371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409542 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.003 local terms energy: -146.807339 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -564.048120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423873 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.156 local terms energy: -150.389580 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -569.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688975 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.006 local terms energy: -154.822948 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.871 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -559.354001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519072 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.007 local terms energy: -133.748502 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.880 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -509.871199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765841 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -144.078 Base-Backbone interact. energy: 0.164 local terms energy: -139.521409 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -40.752 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.675314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912884 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -173.674 Base-Backbone interact. energy: 1.119 local terms energy: -172.244322 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.843 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -608.848091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971162 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.862524 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -600.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885192 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.001 local terms energy: -160.874468 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -569.536236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541241 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.292 local terms energy: -145.127601 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -584.407033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479155 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -164.862 Base-Backbone interact. energy: 0.435 local terms energy: -150.280602 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -585.812235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126330 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.002 local terms energy: -166.256557 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -583.859459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044669 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.003 local terms energy: -149.703797 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.360 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -561.647192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956576 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.001 local terms energy: -142.794254 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -555.929156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187086 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.013 local terms energy: -135.574081 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.416 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -466.012181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649589 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.170 local terms energy: -108.866746 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.989364 (E_RNA) where: Base-Base interactions energy: -453.266 where: short stacking energy: -173.782 Base-Backbone interact. energy: 0.088 local terms energy: -159.811666 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.898 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -596.299262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692041 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.932532 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -601.896707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052715 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.000 local terms energy: -169.399174 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.685 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.362498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425319 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.321347 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.137404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460717 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.006 local terms energy: -155.136476 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.569621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190357 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.004 local terms energy: -150.137886 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.124 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -571.126091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439092 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.089 local terms energy: -143.364908 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -552.464214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029552 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.164 local terms energy: -149.617747 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -567.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951724 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.002 local terms energy: -148.935620 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -480.185312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.185312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177840 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -131.201 Base-Backbone interact. energy: 3.210 local terms energy: -134.420773 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 7.993 (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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -614.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.455836 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.238 local terms energy: -168.056392 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.418 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: 431 Temperature: 0.950000 Total energy: -606.137967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.137967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303040 (E_RNA) where: Base-Base interactions energy: -450.407 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.001 local terms energy: -155.894899 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.009101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182448 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.002 local terms energy: -154.407974 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.703862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871697 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.290 local terms energy: -151.915919 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -580.480247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730616 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.000 local terms energy: -148.129980 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.808 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: 431 Temperature: 1.150000 Total energy: -584.651572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201930 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.002 local terms energy: -164.025811 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.907 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -580.180747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612997 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.316712 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -573.456834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582087 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -153.295860 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -555.298111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963782 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.042 local terms energy: -140.863154 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -46.929 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -513.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494897 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -138.215 Base-Backbone interact. energy: 1.570 local terms energy: -141.662443 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.209 (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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -622.054261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.054261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.236231 (E_RNA) where: Base-Base interactions energy: -455.348 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.002 local terms energy: -166.886650 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -611.406467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.406467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587354 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.005 local terms energy: -172.620949 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -591.173295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310881 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.003 local terms energy: -159.465397 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -582.455508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557548 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.000 local terms energy: -143.399950 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -588.306314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373453 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.003 local terms energy: -151.001561 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.044786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359571 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.003 local terms energy: -135.185349 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -578.897405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011008 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.008 local terms energy: -146.323985 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.457 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: 432 Temperature: 1.250000 Total energy: -556.711594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871570 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.102 local terms energy: -138.613823 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -46.226 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -515.519351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582779 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -149.277 Base-Backbone interact. energy: 2.877 local terms energy: -127.891731 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -545.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522638 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.010 local terms energy: -139.849605 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.908 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -614.755494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.755494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018915 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.238 local terms energy: -168.052339 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -608.208954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266719 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.003 local terms energy: -167.474558 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.967147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145326 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -169.844 Base-Backbone interact. energy: 0.178 local terms energy: -161.134319 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -592.673061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892719 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.036 local terms energy: -161.525620 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.637700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.637700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781392 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.498529 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -578.335345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757042 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.173 local terms energy: -153.655549 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.560847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925214 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.005 local terms energy: -144.589920 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -511.370635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024953 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -144.678 Base-Backbone interact. energy: 1.133 local terms energy: -139.293244 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -553.086477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.309712 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.004 local terms energy: -135.012398 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -529.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711647 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -151.887 Base-Backbone interact. energy: 0.204 local terms energy: -124.925987 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -45.248 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625717 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.048 local terms energy: -157.885722 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.652 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -603.891456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344955 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.002 local terms energy: -166.553774 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.213910 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.003 local terms energy: -159.364467 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.302 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -592.817396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004590 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -156.841565 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.189 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -580.642181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822965 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.000 local terms energy: -156.833102 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.065 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -579.674004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931489 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.130 local terms energy: -150.339415 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.177 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -518.915134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.915134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743392 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -147.558 Base-Backbone interact. energy: 1.007 local terms energy: -128.521241 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.771 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -566.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819571 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.131 local terms energy: -149.257227 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -545.207629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445474 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.005 local terms energy: -138.507786 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -46.287 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -540.391603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871661 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.001 local terms energy: -135.253828 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.377 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -599.164237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541824 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.000 local terms energy: -156.999644 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400435 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.013 local terms energy: -158.439510 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -599.053218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121063 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.160 local terms energy: -164.251491 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.422 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -595.394212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746647 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.000 local terms energy: -168.579180 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -591.325976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503375 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.002 local terms energy: -146.176239 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.666 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -580.797573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139976 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.002 local terms energy: -149.997628 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -51.182 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -519.350158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810354 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -136.662 Base-Backbone interact. energy: 1.772 local terms energy: -137.028646 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -555.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041799 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.003 local terms energy: -132.449345 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -571.897316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011468 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.280 local terms energy: -156.747566 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.715 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -538.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980533 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.001 local terms energy: -135.530546 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.339003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747095 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.001 local terms energy: -167.898814 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738004 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.907219 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.821838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857796 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -159.979695 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -592.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365709 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.010 local terms energy: -157.676831 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.545 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -594.539023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721609 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.212 local terms energy: -150.057312 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -573.705267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894508 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.157 local terms energy: -148.808806 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.469954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749387 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.025 local terms energy: -151.644703 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -50.860 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: 436 Temperature: 1.250000 Total energy: -496.024377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.121350 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -135.886 Base-Backbone interact. energy: -1.286 local terms energy: -124.457429 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -557.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061714 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.000 local terms energy: -144.387373 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -551.200627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538032 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.004 local terms energy: -128.774989 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.708412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.708412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035166 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.043 local terms energy: -167.747268 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -606.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658576 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -171.817189 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -606.379609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642352 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -165.739728 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -596.949363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265699 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -161.454189 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.264 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.766469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971548 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.134 local terms energy: -149.031906 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.925620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559437 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.000 local terms energy: -158.554813 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -577.008357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444175 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.006 local terms energy: -158.893161 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.288 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -567.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038639 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.211 local terms energy: -150.316750 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.018 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -491.823247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693951 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -131.844 Base-Backbone interact. energy: 0.835 local terms energy: -127.685083 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -533.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891413 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.001 local terms energy: -135.142999 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.027 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.825176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049698 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.001 local terms energy: -165.008525 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.439 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: 438 Temperature: 0.950000 Total energy: -595.825053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.904751 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.062 local terms energy: -160.258995 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.901 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.563569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054736 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -166.910909 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.182 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -608.100185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144822 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.989831 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.653908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794609 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.000 local terms energy: -149.232667 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.173 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: 438 Temperature: 1.150000 Total energy: -585.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307006 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.000 local terms energy: -154.618453 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.013725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500153 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.239 local terms energy: -144.355437 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -566.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952575 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.134 local terms energy: -147.184240 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -558.462678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793280 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.004 local terms energy: -133.399818 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -479.985510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400277 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -125.076 Base-Backbone interact. energy: 1.561 local terms energy: -115.953811 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.471818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.588230 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.128 local terms energy: -157.888154 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.153 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.378425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.378425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556653 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.004 local terms energy: -159.864842 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -592.239084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239084 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.707194 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.847804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.091842 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.294791 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.168 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: 439 Temperature: 1.100000 Total energy: -589.906805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063945 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -160.020755 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -577.958229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696543 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.045 local terms energy: -169.120217 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -562.312155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669930 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -154.660 Base-Backbone interact. energy: 1.548 local terms energy: -150.171248 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.410481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710062 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.003 local terms energy: -144.762470 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.378 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -549.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172233 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.057 local terms energy: -149.605596 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -507.950746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.950746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803943 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -141.714 Base-Backbone interact. energy: 2.317 local terms energy: -140.634390 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -615.714306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.714306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.931729 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.002 local terms energy: -168.892592 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -602.656797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169655 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.024 local terms energy: -162.855339 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.907574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092179 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.000 local terms energy: -168.126733 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.327 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -592.662455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737416 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.290 local terms energy: -157.855209 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -587.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201783 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.140 local terms energy: -161.220596 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939739 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.004 local terms energy: -156.989552 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -572.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.701117 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.290 local terms energy: -149.089186 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.652 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -555.563982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474677 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -158.517 Base-Backbone interact. energy: 0.926 local terms energy: -141.514865 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -556.439585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123108 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -159.458 Base-Backbone interact. energy: 0.785 local terms energy: -148.084656 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -49.181 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -507.257010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.257010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080287 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.170 local terms energy: -141.804794 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -606.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688684 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.000 local terms energy: -162.706978 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.060 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: 441 Temperature: 0.950000 Total energy: -600.182986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.299933 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.041 local terms energy: -167.958775 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.206943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760709 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.063 local terms energy: -167.009354 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -52.498 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.145401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585011 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.000 local terms energy: -150.719089 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -576.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420470 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.024 local terms energy: -152.190645 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.171749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543066 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.197 local terms energy: -146.693125 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -581.083491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324950 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.003 local terms energy: -155.572834 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -564.384580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690755 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.607375 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.197 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -552.220685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567902 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.012 local terms energy: -146.077765 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.116 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -495.086166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704719 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -137.270 Base-Backbone interact. energy: 1.164 local terms energy: -136.588923 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.619 (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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -608.290575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543858 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.293 local terms energy: -165.417850 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -613.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.184898 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.420 local terms energy: -174.115626 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -48.198 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -585.809713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009598 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.020 local terms energy: -152.039405 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.850 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.702145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834382 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.005 local terms energy: -157.563389 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.787 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197342 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.632 local terms energy: -158.702136 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.286663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557065 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.006 local terms energy: -155.150420 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -576.668827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947220 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.007 local terms energy: -157.653957 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -580.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509017 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.003 local terms energy: -159.785723 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.944 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: 442 Temperature: 1.300000 Total energy: -562.018886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388120 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -158.002 Base-Backbone interact. energy: 1.601 local terms energy: -138.297862 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.386414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.386414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475133 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.265 local terms energy: -112.687854 where: bonds (distance) C4'-P energy: -5.166 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -617.519297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.519297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.658494 (E_RNA) where: Base-Base interactions energy: -448.043 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.000 local terms energy: -169.615389 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -595.470589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859170 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.792155 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -604.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694598 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.003 local terms energy: -163.893480 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -589.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732783 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.002 local terms energy: -146.223006 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.155 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -590.488427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854110 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.003 local terms energy: -165.577299 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.782 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.522530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888232 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.002 local terms energy: -150.097005 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619335 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.006 local terms energy: -149.222560 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -571.265923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613013 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.043 local terms energy: -143.098806 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -49.812 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: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -552.438334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951445 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.050 local terms energy: -146.853910 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -477.135457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.135457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.404847 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -134.384 Base-Backbone interact. energy: 3.180 local terms energy: -116.205731 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -608.352653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385756 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.071961 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.978234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047378 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.007 local terms energy: -156.059779 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -594.360380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507980 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.001 local terms energy: -150.623735 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.816 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -593.114365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427925 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.014 local terms energy: -163.991139 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.155 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -580.889362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299848 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.000 local terms energy: -157.936916 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -573.359803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705169 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -164.622 Base-Backbone interact. energy: 0.545 local terms energy: -151.384295 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -562.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112054 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -148.368889 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -50.662 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -554.100110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.100110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536300 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.005 local terms energy: -136.044876 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.076 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -536.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046182 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.000 local terms energy: -131.883238 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -475.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.425240 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.715 local terms energy: -136.527380 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -614.250931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433650 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.002 local terms energy: -170.418755 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -600.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.252582 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -165.027185 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -600.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152764 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.716445 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -48.567 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -594.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281423 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -161.123046 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.017107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163399 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.157 local terms energy: -142.165102 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.284 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -570.544818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947758 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.588 local terms energy: -145.842493 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -571.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586058 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.003 local terms energy: -145.263442 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.933 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -560.520171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057905 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.005 local terms energy: -137.091162 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -552.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336100 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.003 local terms energy: -148.725245 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -471.251632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.251632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169661 (E_RNA) where: Base-Base interactions energy: -353.164 where: short stacking energy: -132.975 Base-Backbone interact. energy: -1.264 local terms energy: -119.741738 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.261594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281159 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.041 local terms energy: -167.391487 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.174817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408799 (E_RNA) where: Base-Base interactions energy: -447.801 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.006 local terms energy: -157.601144 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -52.416 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -602.527332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.744784 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -161.155169 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.371 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -592.901767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156550 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.021914 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -574.915888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198609 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.001 local terms energy: -147.216685 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -569.879769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207633 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -144.225660 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -575.354851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828410 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.181 local terms energy: -152.503922 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -563.611615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875184 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.416 local terms energy: -144.686421 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -45.706 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -552.919412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270495 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.011 local terms energy: -139.325699 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -498.640454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.091415 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -133.611 Base-Backbone interact. energy: -1.262 local terms energy: -127.515731 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.451 (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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.127006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.127006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.512159 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.003 local terms energy: -169.045947 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -610.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937602 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.001 local terms energy: -163.842271 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.196 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -601.231920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347799 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.000 local terms energy: -163.525799 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -592.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646916 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.001 local terms energy: -163.192959 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -591.345733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548435 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.122 local terms energy: -160.003240 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -580.297604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329390 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.003 local terms energy: -153.622111 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -569.213018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727596 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.125 local terms energy: -149.556772 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -49.033 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -572.753491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089088 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.166 local terms energy: -145.632737 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -551.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500426 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.007 local terms energy: -147.484179 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.979 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -489.504347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.312442 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.552 local terms energy: -118.006714 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.191039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.191039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339860 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.002 local terms energy: -171.513812 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -602.377824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719054 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.043 local terms energy: -159.896437 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.341 (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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -600.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337808 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.000 local terms energy: -155.915884 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -573.750537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933111 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.043 local terms energy: -140.709677 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.183 (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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -590.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950888 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.003 local terms energy: -163.908340 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.804560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389025 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.009 local terms energy: -154.143455 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -578.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893221 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.003 local terms energy: -150.952926 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -567.219475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511268 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.239 local terms energy: -150.173037 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.103 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -509.105185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.105185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.798975 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -136.458 Base-Backbone interact. energy: 3.052 local terms energy: -135.287357 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -551.481639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967404 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.004 local terms energy: -141.368193 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.478 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -606.471389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.577878 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -161.290067 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.362 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -596.595025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.906598 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.007 local terms energy: -155.077760 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -596.293703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537445 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.000 local terms energy: -159.060405 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -596.136614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564297 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.009 local terms energy: -150.783908 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.882270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469397 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.001 local terms energy: -154.555431 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.391584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572927 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -145.732913 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.069962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268879 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.003 local terms energy: -145.516638 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -517.387275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.435339 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.795 local terms energy: -125.309243 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -547.542796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.968928 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.004 local terms energy: -141.147421 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -48.344 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -544.634367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985829 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.002 local terms energy: -136.858284 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244086 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.002 local terms energy: -163.637762 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -595.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115075 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.002 local terms energy: -161.470856 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.393 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -600.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513716 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.497607 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.792107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290423 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.002 local terms energy: -148.256330 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.769 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.996688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.996688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270137 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -148.287844 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.698 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -571.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980469 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.001 local terms energy: -148.777209 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.561 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -526.507419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827159 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -143.227 Base-Backbone interact. energy: 1.558 local terms energy: -140.114312 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.507 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -549.127362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574909 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.002 local terms energy: -132.816613 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -564.240391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679333 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.044 local terms energy: -127.677133 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -535.452760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421671 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.854 local terms energy: -130.743836 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -46.891 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) out arg RESULTS//1/H129-8c48bd4b_01 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: 451 Temperature: 0.900000 Total energy: -600.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.816668 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.386783 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.895866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215950 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.006 local terms energy: -157.834853 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -589.028729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476983 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.000 local terms energy: -154.426598 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.167 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -579.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282619 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.001 local terms energy: -153.387911 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.567 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: 451 Temperature: 1.100000 Total energy: -591.794236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.794236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058063 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.005 local terms energy: -162.590506 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.784 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -537.856524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.396241 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -156.152 Base-Backbone interact. energy: 3.605 local terms energy: -141.060092 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -573.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526369 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.046 local terms energy: -150.279932 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -569.924534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259753 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.216 local terms energy: -147.331100 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -556.887561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241186 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.461 local terms energy: -144.991590 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -534.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.871523 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.088 local terms energy: -129.328963 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -46.607 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -607.628535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866499 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.327585 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.006 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: 452 Temperature: 0.950000 Total energy: -606.220413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.220413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.356085 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.022 local terms energy: -166.163471 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.169967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328135 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.000 local terms energy: -155.957512 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -586.361969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.747861 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.240 local terms energy: -154.910100 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -589.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125878 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.238 local terms energy: -157.246404 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.555 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -537.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352259 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -147.453 Base-Backbone interact. energy: 1.702 local terms energy: -139.639379 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -37.528 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -570.824248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203672 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -153.050079 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -564.573937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282597 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.001 local terms energy: -148.432970 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -544.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571857 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -157.088 Base-Backbone interact. energy: 0.289 local terms energy: -134.637104 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -47.412 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -553.183959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759043 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.006 local terms energy: -131.730086 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -49.698 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)